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

C62H48N4 — CID 126730617

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

9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine (PubChem CID 126730617) 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(2-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine.

Molecular Properties

• Compound Name: 9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine
• PubChem CID: 126730617
• Molecular Formula: C62H48N4
• Molecular Weight: 849.09 g/mol
• Exact Mass: 848.39
• IUPAC Name: 9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine
• SMILES: Cc1ccccc1-c1cc(-c2ccc(-c3c(C)cc(-c4ccc(-n5c6ccccc6c6cc(N(c7ccccc7)c7ccccc7)ccc65)cc4)cc3C)cc2)nc(-c2ccccc2C)n1
• InChI: InChI=1S/C62H48N4/c1-41-17-11-13-23-53(41)58-40-57(63-62(64-58)54-24-14-12-18-42(54)2)46-27-29-47(30-28-46)61-43(3)37-48(38-44(61)4)45-31-33-51(34-32-45)66-59-26-16-15-25-55(59)56-39-52(35-36-60(56)66)65(49-19-7-5-8-20-49)50-21-9-6-10-22-50/h5-40H,1-4H3
• InChIKey: HOAWKALOVPSGIY-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(2-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine?

The IUPAC name of 9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine (CID 126730617) is 9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine.

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

The canonical SMILES for 9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine is Cc1ccccc1-c1cc(-c2ccc(-c3c(C)cc(-c4ccc(-n5c6ccccc6c6cc(N(c7ccccc7)c7ccccc7)ccc65)cc4)cc3C)cc2)nc(-c2ccccc2C)n1.

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

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

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

9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]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(2-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine is sourced from PubChem (CID 126730617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).