2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile

C45H32N4 — CID 155085825

About 2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile

2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile (PubChem CID 155085825) has the molecular formula C45H32N4 and a molecular weight of 628.78 g/mol. Its IUPAC name is 2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile.

Molecular Properties

• Compound Name: 2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile
• PubChem CID: 155085825
• Molecular Formula: C45H32N4
• Molecular Weight: 628.78 g/mol
• Exact Mass: 628.26
• IUPAC Name: 2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile
• SMILES: N#CC1=CCC(c2c(C#N)cccc2Cn2c3ccccc3c3ccccc32)C=C1C1=CCC(n2c3ccccc3c3ccccc32)C=C1
• InChI: InChI=1S/C45H32N4/c46-27-32-21-20-31(26-40(32)30-22-24-35(25-23-30)49-43-18-7-3-14-38(43)39-15-4-8-19-44(39)49)45-33(28-47)10-9-11-34(45)29-48-41-16-5-1-12-36(41)37-13-2-6-17-42(37)48/h1-19,21-24,26,31,35H,20,25,29H2
• InChIKey: TYLTYPPCFONAED-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 57.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.78
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile?

The IUPAC name of 2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile (CID 155085825) is 2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile.

What is the SMILES notation for 2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile?

The canonical SMILES for 2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile is N#CC1=CCC(c2c(C#N)cccc2Cn2c3ccccc3c3ccccc32)C=C1C1=CCC(n2c3ccccc3c3ccccc32)C=C1.

What is the InChIKey of 2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile?

The InChIKey is TYLTYPPCFONAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4/c46-27-32-21-20-31(26-40(32)30-22-24-35(25-23-30)49-43-18-7-3-14-38(43)39-15-4-8-19-44(39)49)45-33(28-47)10-9-11-34(45)29-48-41-16-5-1-12-36(41)37-13-2-6-17-42(37)48/h1-19,21-24,26,31,35H,20,25,29H2.

What are the key properties of 2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile?

2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile has a molecular weight of 628.78 g/mol, XLogP of 10.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-4-cyanocyclohexa-2,4-dien-1-yl]-3-(carbazol-9-ylmethyl)benzonitrile is sourced from PubChem (CID 155085825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).