9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-3-carbazol-9-ylcarbazole

C62H46N4 — CID 126730359

About 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-3-carbazol-9-ylcarbazole

9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-3-carbazol-9-ylcarbazole (PubChem CID 126730359) has the molecular formula C62H46N4 and a molecular weight of 847.08 g/mol. Its IUPAC name is 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-3-carbazol-9-ylcarbazole.

Molecular Properties

• Compound Name: 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-3-carbazol-9-ylcarbazole
• PubChem CID: 126730359
• Molecular Formula: C62H46N4
• Molecular Weight: 847.08 g/mol
• Exact Mass: 846.37
• IUPAC Name: 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-3-carbazol-9-ylcarbazole
• SMILES: Cc1cccc(-c2cc(-c3ccc(-c4c(C)cc(-c5ccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)cc5)cc4C)cc3)nc(-c3cccc(C)c3)n2)c1
• InChI: InChI=1S/C62H46N4/c1-39-13-11-15-46(33-39)56-38-55(63-62(64-56)47-16-12-14-40(2)34-47)44-23-25-45(26-24-44)61-41(3)35-48(36-42(61)4)43-27-29-49(30-28-43)65-59-22-10-7-19-53(59)54-37-50(31-32-60(54)65)66-57-20-8-5-17-51(57)52-18-6-9-21-58(52)66/h5-38H,1-4H3
• InChIKey: YSKARVMUFNPKQN-UHFFFAOYSA-N
• XLogP: 16.24
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.08
LogP ≤ 5	16.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-3-carbazol-9-ylcarbazole?

The IUPAC name of 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-3-carbazol-9-ylcarbazole (CID 126730359) is 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-3-carbazol-9-ylcarbazole.

What is the SMILES notation for 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-3-carbazol-9-ylcarbazole?

The canonical SMILES for 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-3-carbazol-9-ylcarbazole is Cc1cccc(-c2cc(-c3ccc(-c4c(C)cc(-c5ccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)cc5)cc4C)cc3)nc(-c3cccc(C)c3)n2)c1.

What is the InChIKey of 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-3-carbazol-9-ylcarbazole?

The InChIKey is YSKARVMUFNPKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46N4/c1-39-13-11-15-46(33-39)56-38-55(63-62(64-56)47-16-12-14-40(2)34-47)44-23-25-45(26-24-44)61-41(3)35-48(36-42(61)4)43-27-29-49(30-28-43)65-59-22-10-7-19-53(59)54-37-50(31-32-60(54)65)66-57-20-8-5-17-51(57)52-18-6-9-21-58(52)66/h5-38H,1-4H3.

What are the key properties of 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-3-carbazol-9-ylcarbazole?

9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-3-carbazol-9-ylcarbazole has a molecular weight of 847.08 g/mol, XLogP of 16.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-3-carbazol-9-ylcarbazole is sourced from PubChem (CID 126730359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).