9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine

C62H48N4 — CID 126730580

About 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine

9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine (PubChem CID 126730580) has the molecular formula C62H48N4 and a molecular weight of 849.09 g/mol. Its IUPAC name is 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine.

Molecular Properties

• Compound Name: 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine
• PubChem CID: 126730580
• Molecular Formula: C62H48N4
• Molecular Weight: 849.09 g/mol
• Exact Mass: 848.39
• IUPAC Name: 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine
• SMILES: Cc1cccc(-c2cc(-c3c(C)cc(-c4ccc(-c5ccc(-n6c7ccccc7c7cc(N(c8ccccc8)c8ccccc8)ccc76)cc5)cc4)cc3C)nc(-c3cccc(C)c3)n2)c1
• InChI: InChI=1S/C62H48N4/c1-41-15-13-17-48(35-41)57-40-58(64-62(63-57)49-18-14-16-42(2)36-49)61-43(3)37-50(38-44(61)4)47-27-25-45(26-28-47)46-29-31-53(32-30-46)66-59-24-12-11-23-55(59)56-39-54(33-34-60(56)66)65(51-19-7-5-8-20-51)52-21-9-6-10-22-52/h5-40H,1-4H3
• InChIKey: KRXCTVRWSYHHHR-UHFFFAOYSA-N
• XLogP: 16.61
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.09
LogP ≤ 5	16.61
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]-3,5-dimethylphenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine?

The IUPAC name of 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine (CID 126730580) is 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine.

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

The canonical SMILES for 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine is Cc1cccc(-c2cc(-c3c(C)cc(-c4ccc(-c5ccc(-n6c7ccccc7c7cc(N(c8ccccc8)c8ccccc8)ccc76)cc5)cc4)cc3C)nc(-c3cccc(C)c3)n2)c1.

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

The InChIKey is KRXCTVRWSYHHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H48N4/c1-41-15-13-17-48(35-41)57-40-58(64-62(63-57)49-18-14-16-42(2)36-49)61-43(3)37-50(38-44(61)4)47-27-25-45(26-28-47)46-29-31-53(32-30-46)66-59-24-12-11-23-55(59)56-39-54(33-34-60(56)66)65(51-19-7-5-8-20-51)52-21-9-6-10-22-52/h5-40H,1-4H3.

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

9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3,5-dimethylphenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine has a molecular weight of 849.09 g/mol, XLogP of 16.61, 9 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]-3,5-dimethylphenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine is sourced from PubChem (CID 126730580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).