8008-3335 Screening compound: 3-benzoyl-4-hydroxy-2,6-bis(3-nitrophenyl)-4-phenylcyclohexane-1,1-dicarbonitrile

8008-3335 Screening compound: 3-benzoyl-4-hydroxy-2,6-bis(3-nitrophenyl)-4-phenylcyclohexane-1,1-dicarbonitrile
8008-3335 Screening compound: 3-benzoyl-4-hydroxy-2,6-bis(3-nitrophenyl)-4-phenylcyclohexane-1,1-dicarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-3335
3-benzoyl-4-hydroxy-2,6-bis(3-nitrophenyl)-4-phenylcyclohexane-1,1-dicarbonitrile

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

8008-3335

Molecular Formula

C33H24N4O6 (C33 H24 N4 O6)

Compound Name

3-benzoyl-4-hydroxy-2,6-bis(3-nitrophenyl)-4-phenylcyclohexane-1,1-dicarbonitrile

IUPAC name

3-benzoyl-4-hydroxy-26-bis(3-nitrophenyl)-4-phenylcyclohexane-11-dicarbonitrile

SMILES

N#CC(C(CC(C1C(c2ccccc2)=O)(c2ccccc2)O)c2cc([N+]([O-])=O)ccc2)(C1c1cccc([N+]([O-])=O)c1)C#N

InChI

InChI=1S/C33H24N4O6/c34-20-32(21-35)28(23-11-7-15-26(17-23)36(40)41)19-33(39,25-13-5-2-6-14-25)30(31(38)22-9-3-1-4-10-22)29(32)24-12-8-16-27(18-24)37(42)43/h1-18,28-30,39H,19H2

InChI Key

PKRFHEJESMAXTQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01204155

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

572.58

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.984

Distribution Coefficient, logD

5.984

Water Solubility, LogSw

-5.81

Polar Surface Area

128.958

Acid Dissociation Constant (pKa)

11.31

Base Dissociation Constant (pKb)

-9.84

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

18.20

References: we are preparing a list of scientific research reports with 8008-3335 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8008-3335?
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What is the minimum amount of 8008-3335 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-3335
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-3335
  • 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 8008-3335 available by request