4-[3-(4-cyanophenyl)-6-(4-isocyanophenyl)carbazol-9-yl]-3,5-bis(4,6-diphenylpyrimidin-2-yl)benzonitrile

C65H38N8 — CID 158825384

About 4-[3-(4-cyanophenyl)-6-(4-isocyanophenyl)carbazol-9-yl]-3,5-bis(4,6-diphenylpyrimidin-2-yl)benzonitrile

4-[3-(4-cyanophenyl)-6-(4-isocyanophenyl)carbazol-9-yl]-3,5-bis(4,6-diphenylpyrimidin-2-yl)benzonitrile (PubChem CID 158825384) has the molecular formula C65H38N8 and a molecular weight of 931.08 g/mol. Its IUPAC name is 4-[3-(4-cyanophenyl)-6-(4-isocyanophenyl)carbazol-9-yl]-3,5-bis(4,6-diphenylpyrimidin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(4-cyanophenyl)-6-(4-isocyanophenyl)carbazol-9-yl]-3,5-bis(4,6-diphenylpyrimidin-2-yl)benzonitrile
• PubChem CID: 158825384
• Molecular Formula: C65H38N8
• Molecular Weight: 931.08 g/mol
• Exact Mass: 930.32
• IUPAC Name: 4-[3-(4-cyanophenyl)-6-(4-isocyanophenyl)carbazol-9-yl]-3,5-bis(4,6-diphenylpyrimidin-2-yl)benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4)ccc2n3-c2c(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(C#N)cc2-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C65H38N8/c1-68-52-30-26-45(27-31-52)51-29-33-62-54(37-51)53-36-50(44-24-22-42(40-66)23-25-44)28-32-61(53)73(62)63-55(64-69-57(46-14-6-2-7-15-46)38-58(70-64)47-16-8-3-9-17-47)34-43(41-67)35-56(63)65-71-59(48-18-10-4-11-19-48)39-60(72-65)49-20-12-5-13-21-49/h2-39H
• InChIKey: ZDFLOSRLKSORLQ-UHFFFAOYSA-N
• XLogP: 15.99
• TPSA: 108.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.08
LogP ≤ 5	15.99
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-[3-(4-cyanophenyl)-6-(4-isocyanophenyl)carbazol-9-yl]-3,5-bis(4,6-diphenylpyrimidin-2-yl)benzonitrile?

The IUPAC name of 4-[3-(4-cyanophenyl)-6-(4-isocyanophenyl)carbazol-9-yl]-3,5-bis(4,6-diphenylpyrimidin-2-yl)benzonitrile (CID 158825384) is 4-[3-(4-cyanophenyl)-6-(4-isocyanophenyl)carbazol-9-yl]-3,5-bis(4,6-diphenylpyrimidin-2-yl)benzonitrile.

What is the SMILES notation for 4-[3-(4-cyanophenyl)-6-(4-isocyanophenyl)carbazol-9-yl]-3,5-bis(4,6-diphenylpyrimidin-2-yl)benzonitrile?

The canonical SMILES for 4-[3-(4-cyanophenyl)-6-(4-isocyanophenyl)carbazol-9-yl]-3,5-bis(4,6-diphenylpyrimidin-2-yl)benzonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4)ccc2n3-c2c(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(C#N)cc2-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1.

What is the InChIKey of 4-[3-(4-cyanophenyl)-6-(4-isocyanophenyl)carbazol-9-yl]-3,5-bis(4,6-diphenylpyrimidin-2-yl)benzonitrile?

The InChIKey is ZDFLOSRLKSORLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H38N8/c1-68-52-30-26-45(27-31-52)51-29-33-62-54(37-51)53-36-50(44-24-22-42(40-66)23-25-44)28-32-61(53)73(62)63-55(64-69-57(46-14-6-2-7-15-46)38-58(70-64)47-16-8-3-9-17-47)34-43(41-67)35-56(63)65-71-59(48-18-10-4-11-19-48)39-60(72-65)49-20-12-5-13-21-49/h2-39H.

What are the key properties of 4-[3-(4-cyanophenyl)-6-(4-isocyanophenyl)carbazol-9-yl]-3,5-bis(4,6-diphenylpyrimidin-2-yl)benzonitrile?

4-[3-(4-cyanophenyl)-6-(4-isocyanophenyl)carbazol-9-yl]-3,5-bis(4,6-diphenylpyrimidin-2-yl)benzonitrile has a molecular weight of 931.08 g/mol, XLogP of 15.99, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-cyanophenyl)-6-(4-isocyanophenyl)carbazol-9-yl]-3,5-bis(4,6-diphenylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 158825384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).