4-[9-[2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-methylphenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile

C54H29N7 — CID 161236433

About 4-[9-[2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-methylphenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile

4-[9-[2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-methylphenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 161236433) has the molecular formula C54H29N7 and a molecular weight of 775.87 g/mol. Its IUPAC name is 4-[9-[2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-methylphenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[9-[2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-methylphenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 161236433
• Molecular Formula: C54H29N7
• Molecular Weight: 775.87 g/mol
• Exact Mass: 775.25
• IUPAC Name: 4-[9-[2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-methylphenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(C)cccc2-c2cc([N+]#[C-])ccc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4C#N)ccc32)c([N+]#[C-])c1
• InChI: InChI=1S/C54H29N7/c1-33-10-9-13-44(54(33)61-50-15-8-6-12-43(50)46-28-36(18-24-53(46)61)41-22-19-39(58-3)30-48(41)59-4)47-29-38(57-2)20-25-52(47)60-49-14-7-5-11-42(49)45-27-35(17-23-51(45)60)40-21-16-34(31-55)26-37(40)32-56/h5-30H,1H3
• InChIKey: QAHAABFGJCQBLC-UHFFFAOYSA-N
• XLogP: 14.59
• TPSA: 70.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.87
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[9-[2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-methylphenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 4-[9-[2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-methylphenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 161236433) is 4-[9-[2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-methylphenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 4-[9-[2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-methylphenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 4-[9-[2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-methylphenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2c(C)cccc2-c2cc([N+]#[C-])ccc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4C#N)ccc32)c([N+]#[C-])c1.

What is the InChIKey of 4-[9-[2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-methylphenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The InChIKey is QAHAABFGJCQBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H29N7/c1-33-10-9-13-44(54(33)61-50-15-8-6-12-43(50)46-28-36(18-24-53(46)61)41-22-19-39(58-3)30-48(41)59-4)47-29-38(57-2)20-25-52(47)60-49-14-7-5-11-42(49)45-27-35(17-23-51(45)60)40-21-16-34(31-55)26-37(40)32-56/h5-30H,1H3.

What are the key properties of 4-[9-[2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-methylphenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

4-[9-[2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-methylphenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 775.87 g/mol, XLogP of 14.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-methylphenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 161236433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).