2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzonitrile

C61H38N8 — CID 140779572

About 2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzonitrile

2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzonitrile (PubChem CID 140779572) has the molecular formula C61H38N8 and a molecular weight of 883.03 g/mol. Its IUPAC name is 2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzonitrile
• PubChem CID: 140779572
• Molecular Formula: C61H38N8
• Molecular Weight: 883.03 g/mol
• Exact Mass: 882.32
• IUPAC Name: 2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2cc(-c3ccc(-n4c5ccc(N(c6ccccc6)c6ccccc6)cc5c5cc(N(c6ccccc6)c6ccccc6)ccc54)cc3C#N)nc(-c3cccc([N+]#[C-])c3)n2)c1
• InChI: InChI=1S/C61H38N8/c1-63-45-19-15-17-42(35-45)57-40-58(66-61(65-57)43-18-16-20-46(36-43)64-2)54-32-29-51(37-44(54)41-62)69-59-33-30-52(67(47-21-7-3-8-22-47)48-23-9-4-10-24-48)38-55(59)56-39-53(31-34-60(56)69)68(49-25-11-5-12-26-49)50-27-13-6-14-28-50/h3-40H
• InChIKey: DEFRDLMTERWJKU-UHFFFAOYSA-N
• XLogP: 16.49
• TPSA: 69.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.03
LogP ≤ 5	16.49
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-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzonitrile?

The IUPAC name of 2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzonitrile (CID 140779572) is 2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzonitrile is [C-]#[N+]c1cccc(-c2cc(-c3ccc(-n4c5ccc(N(c6ccccc6)c6ccccc6)cc5c5cc(N(c6ccccc6)c6ccccc6)ccc54)cc3C#N)nc(-c3cccc([N+]#[C-])c3)n2)c1.

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

The InChIKey is DEFRDLMTERWJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N8/c1-63-45-19-15-17-42(35-45)57-40-58(66-61(65-57)43-18-16-20-46(36-43)64-2)54-32-29-51(37-44(54)41-62)69-59-33-30-52(67(47-21-7-3-8-22-47)48-23-9-4-10-24-48)38-55(59)56-39-53(31-34-60(56)69)68(49-25-11-5-12-26-49)50-27-13-6-14-28-50/h3-40H.

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

2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzonitrile has a molecular weight of 883.03 g/mol, XLogP of 16.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 140779572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).