5121-1271 Screening compound: 2,5-bis(1H-1,2,3-benzotriazol-1-yl)-3,6-bis[(4-methylphenyl)amino]cyclohexa-2,5-diene-1,4-dione

5121-1271 Screening compound: 2,5-bis(1H-1,2,3-benzotriazol-1-yl)-3,6-bis[(4-methylphenyl)amino]cyclohexa-2,5-diene-1,4-dione
5121-1271 Screening compound: 2,5-bis(1H-1,2,3-benzotriazol-1-yl)-3,6-bis[(4-methylphenyl)amino]cyclohexa-2,5-diene-1,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 5121-1271
2,5-bis(1H-1,2,3-benzotriazol-1-yl)-3,6-bis[(4-methylphenyl)amino]cyclohexa-2,5-diene-1,4-dione

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

5121-1271

Molecular Formula

C32H24N8O2 (C32 H24 N8 O2)

Compound Name

2,5-bis(1H-1,2,3-benzotriazol-1-yl)-3,6-bis[(4-methylphenyl)amino]cyclohexa-2,5-diene-1,4-dione

IUPAC name

25-bis(1H-123-benzotriazol-1-yl)-36-bis[(4-methylphenyl)amino]cyclohexa-25-diene-14-dione

SMILES

Cc(cc1)ccc1NC(C(C(n1nnc2c1cccc2)=C(C1=O)Nc2ccc(C)cc2)=O)=C1n1nnc2c1cccc2

InChI

InChI=1S/C32H24N8O2/c1-19-11-15-21(16-12-19)33-27-29(39-25-9-5-3-7-23(25)35-37-39)32(42)28(34-22-17-13-20(2)14-18-22)30(31(27)41)40-26-10-6-4-8-24(26)36-38-40/h3-18,33-34H,1-2H3

InChI Key

AMPKSZSSUQFFDE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03009234

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

552.6

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.784

Distribution Coefficient, logD

5.652

Water Solubility, LogSw

-5.61

Polar Surface Area

95.907

Acid Dissociation Constant (pKa)

7.90

Base Dissociation Constant (pKb)

5.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.30

References: we are preparing a list of scientific research reports with 5121-1271 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5121-1271?
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What is the minimum amount of 5121-1271 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5121-1271
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5121-1271
  • 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 5121-1271 available by request