4-[2-(3,6-diphenylcarbazol-9-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile;4-[4-[2-(3,6-diphenylcarbazol-9-yl)-6-phenylpyrimidin-4-yl]phenyl]benzonitrile;9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-dimethylcarbazole;9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-diphenylcarbazole

C166H108N16 — CID 162222933

About 4-[2-(3,6-diphenylcarbazol-9-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile;4-[4-[2-(3,6-diphenylcarbazol-9-yl)-6-phenylpyrimidin-4-yl]phenyl]benzonitrile;9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-dimethylcarbazole;9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-diphenylcarbazole

4-[2-(3,6-diphenylcarbazol-9-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile;4-[4-[2-(3,6-diphenylcarbazol-9-yl)-6-phenylpyrimidin-4-yl]phenyl]benzonitrile;9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-dimethylcarbazole;9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-diphenylcarbazole (PubChem CID 162222933) has the molecular formula C166H108N16 and a molecular weight of 2326.80 g/mol. Its IUPAC name is 4-[2-(3,6-diphenylcarbazol-9-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile;4-[4-[2-(3,6-diphenylcarbazol-9-yl)-6-phenylpyrimidin-4-yl]phenyl]benzonitrile;9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-dimethylcarbazole;9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-diphenylcarbazole.

Molecular Properties

• Compound Name: 4-[2-(3,6-diphenylcarbazol-9-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile;4-[4-[2-(3,6-diphenylcarbazol-9-yl)-6-phenylpyrimidin-4-yl]phenyl]benzonitrile;9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-dimethylcarbazole;9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-diphenylcarbazole
• PubChem CID: 162222933
• Molecular Formula: C166H108N16
• Molecular Weight: 2326.80 g/mol
• Exact Mass: 2324.89
• IUPAC Name: 4-[2-(3,6-diphenylcarbazol-9-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile;4-[4-[2-(3,6-diphenylcarbazol-9-yl)-6-phenylpyrimidin-4-yl]phenyl]benzonitrile;9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-dimethylcarbazole;9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-diphenylcarbazole
• SMILES: N#Cc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)n2)cc1.N#Cc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)n3)cc2)cc1.[C-]#[N+]c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)n2)cc1.[C-]#[N+]c1cccc(-c2cc(-c3ccccc3)nc(-n3c4ccc(C)cc4c4cc(C)ccc43)n2)c1
• InChI: InChI=1S/2C47H30N4.C41H26N4.C31H22N4/c48-31-32-16-18-35(19-17-32)36-20-22-38(23-21-36)44-30-43(37-14-8-3-9-15-37)49-47(50-44)51-45-26-24-39(33-10-4-1-5-11-33)28-41(45)42-29-40(25-27-46(42)51)34-12-6-2-7-13-34;48-31-32-16-18-37(19-17-32)43-30-44(38-22-20-36(21-23-38)33-10-4-1-5-11-33)50-47(49-43)51-45-26-24-39(34-12-6-2-7-13-34)28-41(45)42-29-40(25-27-46(42)51)35-14-8-3-9-15-35;1-42-34-21-17-31(18-22-34)38-27-37(30-15-9-4-10-16-30)43-41(44-38)45-39-23-19-32(28-11-5-2-6-12-28)25-35(39)36-26-33(20-24-40(36)45)29-13-7-3-8-14-29;1-20-12-14-29-25(16-20)26-17-21(2)13-15-30(26)35(29)31-33-27(22-8-5-4-6-9-22)19-28(34-31)23-10-7-11-24(18-23)32-3/h2*1-30H;2-27H;4-19H,1-2H3
• InChIKey: ZUJHDSGCXWJANC-UHFFFAOYSA-N
• XLogP: 42.43
• TPSA: 179.14 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2326.80
LogP ≤ 5	42.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,6-diphenylcarbazol-9-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile;4-[4-[2-(3,6-diphenylcarbazol-9-yl)-6-phenylpyrimidin-4-yl]phenyl]benzonitrile;9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-dimethylcarbazole;9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-diphenylcarbazole?

The IUPAC name of 4-[2-(3,6-diphenylcarbazol-9-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile;4-[4-[2-(3,6-diphenylcarbazol-9-yl)-6-phenylpyrimidin-4-yl]phenyl]benzonitrile;9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-dimethylcarbazole;9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-diphenylcarbazole (CID 162222933) is 4-[2-(3,6-diphenylcarbazol-9-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile;4-[4-[2-(3,6-diphenylcarbazol-9-yl)-6-phenylpyrimidin-4-yl]phenyl]benzonitrile;9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-dimethylcarbazole;9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-diphenylcarbazole.

What is the SMILES notation for 4-[2-(3,6-diphenylcarbazol-9-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile;4-[4-[2-(3,6-diphenylcarbazol-9-yl)-6-phenylpyrimidin-4-yl]phenyl]benzonitrile;9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-dimethylcarbazole;9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-diphenylcarbazole?

The canonical SMILES for 4-[2-(3,6-diphenylcarbazol-9-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile;4-[4-[2-(3,6-diphenylcarbazol-9-yl)-6-phenylpyrimidin-4-yl]phenyl]benzonitrile;9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-dimethylcarbazole;9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-diphenylcarbazole is N#Cc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)n2)cc1.N#Cc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)n3)cc2)cc1.[C-]#[N+]c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)n2)cc1.[C-]#[N+]c1cccc(-c2cc(-c3ccccc3)nc(-n3c4ccc(C)cc4c4cc(C)ccc43)n2)c1.

What is the InChIKey of 4-[2-(3,6-diphenylcarbazol-9-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile;4-[4-[2-(3,6-diphenylcarbazol-9-yl)-6-phenylpyrimidin-4-yl]phenyl]benzonitrile;9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-dimethylcarbazole;9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-diphenylcarbazole?

The InChIKey is ZUJHDSGCXWJANC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C47H30N4.C41H26N4.C31H22N4/c48-31-32-16-18-35(19-17-32)36-20-22-38(23-21-36)44-30-43(37-14-8-3-9-15-37)49-47(50-44)51-45-26-24-39(33-10-4-1-5-11-33)28-41(45)42-29-40(25-27-46(42)51)34-12-6-2-7-13-34;48-31-32-16-18-37(19-17-32)43-30-44(38-22-20-36(21-23-38)33-10-4-1-5-11-33)50-47(49-43)51-45-26-24-39(34-12-6-2-7-13-34)28-41(45)42-29-40(25-27-46(42)51)35-14-8-3-9-15-35;1-42-34-21-17-31(18-22-34)38-27-37(30-15-9-4-10-16-30)43-41(44-38)45-39-23-19-32(28-11-5-2-6-12-28)25-35(39)36-26-33(20-24-40(36)45)29-13-7-3-8-14-29;1-20-12-14-29-25(16-20)26-17-21(2)13-15-30(26)35(29)31-33-27(22-8-5-4-6-9-22)19-28(34-31)23-10-7-11-24(18-23)32-3/h2*1-30H;2-27H;4-19H,1-2H3.

What are the key properties of 4-[2-(3,6-diphenylcarbazol-9-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile;4-[4-[2-(3,6-diphenylcarbazol-9-yl)-6-phenylpyrimidin-4-yl]phenyl]benzonitrile;9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-dimethylcarbazole;9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-diphenylcarbazole?

4-[2-(3,6-diphenylcarbazol-9-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile;4-[4-[2-(3,6-diphenylcarbazol-9-yl)-6-phenylpyrimidin-4-yl]phenyl]benzonitrile;9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-dimethylcarbazole;9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-diphenylcarbazole has a molecular weight of 2326.80 g/mol, XLogP of 42.43, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3,6-diphenylcarbazol-9-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile;4-[4-[2-(3,6-diphenylcarbazol-9-yl)-6-phenylpyrimidin-4-yl]phenyl]benzonitrile;9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-dimethylcarbazole;9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]-3,6-diphenylcarbazole is sourced from PubChem (CID 162222933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).