4-[4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-cyanophenyl]-3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile

C73H40N8 — CID 162073554

About 4-[4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-cyanophenyl]-3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile

4-[4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-cyanophenyl]-3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile (PubChem CID 162073554) has the molecular formula C73H40N8 and a molecular weight of 1029.18 g/mol. Its IUPAC name is 4-[4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-cyanophenyl]-3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-cyanophenyl]-3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile
• PubChem CID: 162073554
• Molecular Formula: C73H40N8
• Molecular Weight: 1029.18 g/mol
• Exact Mass: 1028.34
• IUPAC Name: 4-[4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-cyanophenyl]-3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3-c2cc(-c3ccc(C#N)cc3C)ccc2-c2ccc(C#N)cc2-n2c3ccc(-c4cccc(C#N)c4)cc3c3cc(-c4cccc(C#N)c4)ccc32)c1
• InChI: InChI=1S/C73H40N8/c1-45-29-49(43-77)15-22-61(45)59-17-24-63(73(39-59)81-70-27-20-57(53-12-5-9-48(32-53)42-76)37-66(70)67-38-58(21-28-71(67)81)54-13-6-14-60(34-54)79-2)62-23-16-50(44-78)33-72(62)80-68-25-18-55(51-10-3-7-46(30-51)40-74)35-64(68)65-36-56(19-26-69(65)80)52-11-4-8-47(31-52)41-75/h3-39H,1H3
• InChIKey: RFYAANDKIGYFQZ-UHFFFAOYSA-N
• XLogP: 18.10
• TPSA: 133.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.18
LogP ≤ 5	18.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-cyanophenyl]-3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile?

The IUPAC name of 4-[4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-cyanophenyl]-3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile (CID 162073554) is 4-[4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-cyanophenyl]-3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile.

What is the SMILES notation for 4-[4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-cyanophenyl]-3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile?

The canonical SMILES for 4-[4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-cyanophenyl]-3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile is [C-]#[N+]c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3-c2cc(-c3ccc(C#N)cc3C)ccc2-c2ccc(C#N)cc2-n2c3ccc(-c4cccc(C#N)c4)cc3c3cc(-c4cccc(C#N)c4)ccc32)c1.

What is the InChIKey of 4-[4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-cyanophenyl]-3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile?

The InChIKey is RFYAANDKIGYFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H40N8/c1-45-29-49(43-77)15-22-61(45)59-17-24-63(73(39-59)81-70-27-20-57(53-12-5-9-48(32-53)42-76)37-66(70)67-38-58(21-28-71(67)81)54-13-6-14-60(34-54)79-2)62-23-16-50(44-78)33-72(62)80-68-25-18-55(51-10-3-7-46(30-51)40-74)35-64(68)65-36-56(19-26-69(65)80)52-11-4-8-47(31-52)41-75/h3-39H,1H3.

What are the key properties of 4-[4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-cyanophenyl]-3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile?

4-[4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-cyanophenyl]-3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile has a molecular weight of 1029.18 g/mol, XLogP of 18.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-cyanophenyl]-3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]phenyl]-3-methylbenzonitrile is sourced from PubChem (CID 162073554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).