4-[5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile

C60H36N6 — CID 155656596

About 4-[5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile

4-[5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile (PubChem CID 155656596) has the molecular formula C60H36N6 and a molecular weight of 840.99 g/mol. Its IUPAC name is 4-[5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile
• PubChem CID: 155656596
• Molecular Formula: C60H36N6
• Molecular Weight: 840.99 g/mol
• Exact Mass: 840.30
• IUPAC Name: 4-[5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(C#N)cc3)c2-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)cc1
• InChI: InChI=1S/C60H36N6/c1-62-45-31-29-41(30-32-45)51-36-44(53-37-52(42-15-5-2-6-16-42)63-60(64-53)43-17-7-3-8-18-43)35-50(40-27-25-39(38-61)26-28-40)58(51)66-55-24-14-12-22-49(55)57-56(66)34-33-48-47-21-11-13-23-54(47)65(59(48)57)46-19-9-4-10-20-46/h2-37H
• InChIKey: NQDLPQOSQXZBMR-UHFFFAOYSA-N
• XLogP: 15.43
• TPSA: 63.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.99
LogP ≤ 5	15.43
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 4-[5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile?

The IUPAC name of 4-[5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile (CID 155656596) is 4-[5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile.

What is the SMILES notation for 4-[5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile?

The canonical SMILES for 4-[5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile is [C-]#[N+]c1ccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3ccc(C#N)cc3)c2-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)cc1.

What is the InChIKey of 4-[5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile?

The InChIKey is NQDLPQOSQXZBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N6/c1-62-45-31-29-41(30-32-45)51-36-44(53-37-52(42-15-5-2-6-16-42)63-60(64-53)43-17-7-3-8-18-43)35-50(40-27-25-39(38-61)26-28-40)58(51)66-55-24-14-12-22-49(55)57-56(66)34-33-48-47-21-11-13-23-54(47)65(59(48)57)46-19-9-4-10-20-46/h2-37H.

What are the key properties of 4-[5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile?

4-[5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile has a molecular weight of 840.99 g/mol, XLogP of 15.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2,6-diphenylpyrimidin-4-yl)-3-(4-isocyanophenyl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile is sourced from PubChem (CID 155656596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).