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

C66H34N8 — CID 155646809

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

2-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-6-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile (PubChem CID 155646809) has the molecular formula C66H34N8 and a molecular weight of 939.05 g/mol. Its IUPAC name is 2-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-6-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile.

Molecular Properties

• Compound Name: 2-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-6-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
• PubChem CID: 155646809
• Molecular Formula: C66H34N8
• Molecular Weight: 939.05 g/mol
• Exact Mass: 938.29
• IUPAC Name: 2-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-6-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc([N+]#[C-])cc4)ccc2n3-c2cc(-c3cccc(C#N)c3)cc(-n3c4ccc(-c5ccc(C#N)cc5)cc4c4cc(-c5ccc(C#N)cc5)ccc43)c2C#N)cc1
• InChI: InChI=1S/C66H34N8/c1-71-54-22-14-46(15-23-54)51-20-28-63-58(33-51)59-34-52(47-16-24-55(72-2)25-17-47)21-29-64(59)74(63)66-36-53(48-5-3-4-43(30-48)39-69)35-65(60(66)40-70)73-61-26-18-49(44-10-6-41(37-67)7-11-44)31-56(61)57-32-50(19-27-62(57)73)45-12-8-42(38-68)9-13-45/h3-36H
• InChIKey: HZMBTDZVKARYBV-UHFFFAOYSA-N
• XLogP: 16.80
• TPSA: 113.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.05
LogP ≤ 5	16.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-6-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile (CID 155646809) is 2-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-6-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile.

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

The canonical SMILES for 2-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-6-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc([N+]#[C-])cc4)ccc2n3-c2cc(-c3cccc(C#N)c3)cc(-n3c4ccc(-c5ccc(C#N)cc5)cc4c4cc(-c5ccc(C#N)cc5)ccc43)c2C#N)cc1.

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

The InChIKey is HZMBTDZVKARYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H34N8/c1-71-54-22-14-46(15-23-54)51-20-28-63-58(33-51)59-34-52(47-16-24-55(72-2)25-17-47)21-29-64(59)74(63)66-36-53(48-5-3-4-43(30-48)39-69)35-65(60(66)40-70)73-61-26-18-49(44-10-6-41(37-67)7-11-44)31-56(61)57-32-50(19-27-62(57)73)45-12-8-42(38-68)9-13-45/h3-36H.

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

2-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-6-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile has a molecular weight of 939.05 g/mol, XLogP of 16.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-6-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile is sourced from PubChem (CID 155646809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).