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

C61H37N7 — CID 140779542

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

2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-[4-[3-(4-isocyano-N-(4-isocyanophenyl)anilino)carbazol-9-yl]phenyl]benzonitrile (PubChem CID 140779542) has the molecular formula C61H37N7 and a molecular weight of 868.02 g/mol. Its IUPAC name is 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-[4-[3-(4-isocyano-N-(4-isocyanophenyl)anilino)carbazol-9-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-[4-[3-(4-isocyano-N-(4-isocyanophenyl)anilino)carbazol-9-yl]phenyl]benzonitrile
• PubChem CID: 140779542
• Molecular Formula: C61H37N7
• Molecular Weight: 868.02 g/mol
• Exact Mass: 867.31
• IUPAC Name: 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-[4-[3-(4-isocyano-N-(4-isocyanophenyl)anilino)carbazol-9-yl]phenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccc([N+]#[C-])cc2)c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c(C#N)c3)cc2)cc1
• InChI: InChI=1S/C61H37N7/c1-63-48-24-30-50(31-25-48)67(51-32-26-49(64-2)27-33-51)53-34-36-60-56(38-53)55-15-9-10-16-59(55)68(60)52-28-21-41(22-29-52)46-23-35-54(47(37-46)40-62)42-17-19-44(20-18-42)58-39-57(43-11-5-3-6-12-43)65-61(66-58)45-13-7-4-8-14-45/h3-39H
• InChIKey: VEHNLNXHJXAAFJ-UHFFFAOYSA-N
• XLogP: 16.35
• TPSA: 66.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.02
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-[4-[3-(4-isocyano-N-(4-isocyanophenyl)anilino)carbazol-9-yl]phenyl]benzonitrile (CID 140779542) is 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-[4-[3-(4-isocyano-N-(4-isocyanophenyl)anilino)carbazol-9-yl]phenyl]benzonitrile.

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

The canonical SMILES for 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-[4-[3-(4-isocyano-N-(4-isocyanophenyl)anilino)carbazol-9-yl]phenyl]benzonitrile is [C-]#[N+]c1ccc(N(c2ccc([N+]#[C-])cc2)c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c(C#N)c3)cc2)cc1.

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

The InChIKey is VEHNLNXHJXAAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N7/c1-63-48-24-30-50(31-25-48)67(51-32-26-49(64-2)27-33-51)53-34-36-60-56(38-53)55-15-9-10-16-59(55)68(60)52-28-21-41(22-29-52)46-23-35-54(47(37-46)40-62)42-17-19-44(20-18-42)58-39-57(43-11-5-3-6-12-43)65-61(66-58)45-13-7-4-8-14-45/h3-39H.

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

2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-[4-[3-(4-isocyano-N-(4-isocyanophenyl)anilino)carbazol-9-yl]phenyl]benzonitrile has a molecular weight of 868.02 g/mol, XLogP of 16.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-[4-[3-(4-isocyano-N-(4-isocyanophenyl)anilino)carbazol-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 140779542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).