9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine

C74H57N5 — CID 126730169

About 9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine

9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine (PubChem CID 126730169) has the molecular formula C74H57N5 and a molecular weight of 1016.31 g/mol. Its IUPAC name is 9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine.

Molecular Properties

• Compound Name: 9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
• PubChem CID: 126730169
• Molecular Formula: C74H57N5
• Molecular Weight: 1016.31 g/mol
• Exact Mass: 1015.46
• IUPAC Name: 9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
• SMILES: Cc1ccccc1-c1cc(-c2ccc(-c3ccc(-c4cc(C)c(-n5c6ccc(N(c7ccccc7)c7ccccc7)cc6c6cc(N(c7ccccc7)c7ccccc7)ccc65)c(C)c4)cc3)cc2)nc(-c2ccccc2C)n1
• InChI: InChI=1S/C74H57N5/c1-50-21-17-19-31-65(50)70-49-69(75-74(76-70)66-32-20-18-22-51(66)2)57-39-37-55(38-40-57)54-33-35-56(36-34-54)58-45-52(3)73(53(4)46-58)79-71-43-41-63(77(59-23-9-5-10-24-59)60-25-11-6-12-26-60)47-67(71)68-48-64(42-44-72(68)79)78(61-27-13-7-14-28-61)62-29-15-8-16-30-62/h5-49H,1-4H3
• InChIKey: ZZCOTHCLGAEJBM-UHFFFAOYSA-N
• XLogP: 20.08
• TPSA: 37.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.31
LogP ≤ 5	20.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine (CID 126730169) is 9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine.

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

The canonical SMILES for 9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is Cc1ccccc1-c1cc(-c2ccc(-c3ccc(-c4cc(C)c(-n5c6ccc(N(c7ccccc7)c7ccccc7)cc6c6cc(N(c7ccccc7)c7ccccc7)ccc65)c(C)c4)cc3)cc2)nc(-c2ccccc2C)n1.

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

The InChIKey is ZZCOTHCLGAEJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H57N5/c1-50-21-17-19-31-65(50)70-49-69(75-74(76-70)66-32-20-18-22-51(66)2)57-39-37-55(38-40-57)54-33-35-56(36-34-54)58-45-52(3)73(53(4)46-58)79-71-43-41-63(77(59-23-9-5-10-24-59)60-25-11-6-12-26-60)47-67(71)68-48-64(42-44-72(68)79)78(61-27-13-7-14-28-61)62-29-15-8-16-30-62/h5-49H,1-4H3.

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

9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine has a molecular weight of 1016.31 g/mol, XLogP of 20.08, 12 rotatable bonds, 0 hydrogen bond donors, and 5 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]phenyl]-2,6-dimethylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is sourced from PubChem (CID 126730169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).