4218-0018 Screening compound: 1313-dibutyl-12-cyclohexyl-11-(cyclohexylamino)-8-thia-1lambda51012-triaza-13-boratricyclo[7.4.0.0^{27}]trideca-1(9)2(7)3510-pentaen-1-ylium-13-uide

4218-0018 Screening compound: 1313-dibutyl-12-cyclohexyl-11-(cyclohexylamino)-8-thia-1lambda51012-triaza-13-boratricyclo[7.4.0.0^{27}]trideca-1(9)2(7)3510-pentaen-1-ylium-13-uide
4218-0018 Screening compound: 1313-dibutyl-12-cyclohexyl-11-(cyclohexylamino)-8-thia-1lambda51012-triaza-13-boratricyclo[7.4.0.0^{27}]trideca-1(9)2(7)3510-pentaen-1-ylium-13-uide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4218-0018
1313-dibutyl-12-cyclohexyl-11-(cyclohexylamino)-8-thia-1lambda51012-triaza-13-boratricyclo[7.4.0.0^{27}]trideca-1(9)2(7)3510-pentaen-1-ylium-13-uide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

4218-0018

Molecular Formula

C28H45BN4S (C28 H45 BN4 S)

Compound Name

1313-dibutyl-12-cyclohexyl-11-(cyclohexylamino)-8-thia-1lambda51012-triaza-13-boratricyclo[7.4.0.0^{27}]trideca-1(9)2(7)3510-pentaen-1-ylium-13-uide

IUPAC name

1313-dibutyl-12-cyclohexyl-11-(cyclohexylamino)-8-thia-1lambda51012-triaza-13-boratricyclo[7.4.0.0^{27}]trideca-1(9)2(7)3510-pentaen-1-ylium-13-uide

SMILES

CCCC[B-](CCCC)(N(C1CCCCC1)C(NC1CCCCC1)=N1)[n+]2c1sc1c2cccc1

InChI

InChI=1S/C28H45BN4S/c1-3-5-21-29(22-6-4-2)32(24-17-11-8-12-18-24)27(30-23-15-9-7-10-16-23)31-28-33(29)25-19-13-14-20-26(25)34-28/h13-14,19-20,23-24H,3-12,15-18,21-22H2,1-2H3,(H,30,31)

InChI Key

ALLRTPJDLNCNQE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01001610

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.57

Hydrogen Bond Acceptors Count

1.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

9.832

Distribution Coefficient, logD

9.631

Water Solubility, LogSw

-6.05

Polar Surface Area

25.460

Acid Dissociation Constant (pKa)

20.39

Base Dissociation Constant (pKb)

7.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

71.40

References: we are preparing a list of scientific research reports with 4218-0018 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4218-0018?
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What is the minimum amount of 4218-0018 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4218-0018
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4218-0018
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 4218-0018 available by request