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

C67H42N8 — CID 140779396

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

5-[3-(N-(4-cyanophenyl)anilino)-6-(N-(4-isocyanophenyl)anilino)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile (PubChem CID 140779396) has the molecular formula C67H42N8 and a molecular weight of 959.13 g/mol. Its IUPAC name is 5-[3-(N-(4-cyanophenyl)anilino)-6-(N-(4-isocyanophenyl)anilino)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 5-[3-(N-(4-cyanophenyl)anilino)-6-(N-(4-isocyanophenyl)anilino)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
• PubChem CID: 140779396
• Molecular Formula: C67H42N8
• Molecular Weight: 959.13 g/mol
• Exact Mass: 958.35
• IUPAC Name: 5-[3-(N-(4-cyanophenyl)anilino)-6-(N-(4-isocyanophenyl)anilino)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccccc2)c2ccc3c(c2)c2cc(N(c4ccccc4)c4ccc(C#N)cc4)ccc2n3-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c(C#N)c2)cc1
• InChI: InChI=1S/C67H42N8/c1-70-52-28-32-56(33-29-52)74(54-20-12-5-13-21-54)59-36-39-66-62(42-59)61-41-58(73(53-18-10-4-11-19-53)55-30-22-46(44-68)23-31-55)35-38-65(61)75(66)57-34-37-60(51(40-57)45-69)47-24-26-49(27-25-47)64-43-63(48-14-6-2-7-15-48)71-67(72-64)50-16-8-3-9-17-50/h2-43H
• InChIKey: RQBGDUMOHDLMLR-UHFFFAOYSA-N
• XLogP: 17.48
• TPSA: 89.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.13
LogP ≤ 5	17.48
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 5-[3-(N-(4-cyanophenyl)anilino)-6-(N-(4-isocyanophenyl)anilino)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile?

The IUPAC name of 5-[3-(N-(4-cyanophenyl)anilino)-6-(N-(4-isocyanophenyl)anilino)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile (CID 140779396) is 5-[3-(N-(4-cyanophenyl)anilino)-6-(N-(4-isocyanophenyl)anilino)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile.

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

The canonical SMILES for 5-[3-(N-(4-cyanophenyl)anilino)-6-(N-(4-isocyanophenyl)anilino)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile is [C-]#[N+]c1ccc(N(c2ccccc2)c2ccc3c(c2)c2cc(N(c4ccccc4)c4ccc(C#N)cc4)ccc2n3-c2ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c(C#N)c2)cc1.

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

The InChIKey is RQBGDUMOHDLMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H42N8/c1-70-52-28-32-56(33-29-52)74(54-20-12-5-13-21-54)59-36-39-66-62(42-59)61-41-58(73(53-18-10-4-11-19-53)55-30-22-46(44-68)23-31-55)35-38-65(61)75(66)57-34-37-60(51(40-57)45-69)47-24-26-49(27-25-47)64-43-63(48-14-6-2-7-15-48)71-67(72-64)50-16-8-3-9-17-50/h2-43H.

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

5-[3-(N-(4-cyanophenyl)anilino)-6-(N-(4-isocyanophenyl)anilino)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile has a molecular weight of 959.13 g/mol, XLogP of 17.48, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(N-(4-cyanophenyl)anilino)-6-(N-(4-isocyanophenyl)anilino)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile is sourced from PubChem (CID 140779396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).