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

C68H53N5 — CID 126730253

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

9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-N,6-N-bis(4-methylphenyl)-3-N,6-N-diphenylcarbazole-3,6-diamine (PubChem CID 126730253) has the molecular formula C68H53N5 and a molecular weight of 940.21 g/mol. Its IUPAC name is 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-N,6-N-bis(4-methylphenyl)-3-N,6-N-diphenylcarbazole-3,6-diamine.

Molecular Properties

• Compound Name: 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-N,6-N-bis(4-methylphenyl)-3-N,6-N-diphenylcarbazole-3,6-diamine
• PubChem CID: 126730253
• Molecular Formula: C68H53N5
• Molecular Weight: 940.21 g/mol
• Exact Mass: 939.43
• IUPAC Name: 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-N,6-N-bis(4-methylphenyl)-3-N,6-N-diphenylcarbazole-3,6-diamine
• SMILES: Cc1ccc(N(c2ccccc2)c2ccc3c(c2)c2cc(N(c4ccccc4)c4ccc(C)cc4)ccc2n3-c2ccc(-c3ccc(-c4cc(-c5cccc(C)c5)nc(-c5cccc(C)c5)n4)cc3)cc2)cc1
• InChI: InChI=1S/C68H53N5/c1-46-21-31-57(32-22-46)71(55-17-7-5-8-18-55)60-37-39-66-62(43-60)63-44-61(72(56-19-9-6-10-20-56)58-33-23-47(2)24-34-58)38-40-67(63)73(66)59-35-29-51(30-36-59)50-25-27-52(28-26-50)64-45-65(53-15-11-13-48(3)41-53)70-68(69-64)54-16-12-14-49(4)42-54/h5-45H,1-4H3
• InChIKey: LVTKFHYNRAWKMH-UHFFFAOYSA-N
• XLogP: 18.41
• TPSA: 37.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.21
LogP ≤ 5	18.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-N,6-N-bis(4-methylphenyl)-3-N,6-N-diphenylcarbazole-3,6-diamine (CID 126730253) is 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-N,6-N-bis(4-methylphenyl)-3-N,6-N-diphenylcarbazole-3,6-diamine.

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

The canonical SMILES for 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-N,6-N-bis(4-methylphenyl)-3-N,6-N-diphenylcarbazole-3,6-diamine is Cc1ccc(N(c2ccccc2)c2ccc3c(c2)c2cc(N(c4ccccc4)c4ccc(C)cc4)ccc2n3-c2ccc(-c3ccc(-c4cc(-c5cccc(C)c5)nc(-c5cccc(C)c5)n4)cc3)cc2)cc1.

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

The InChIKey is LVTKFHYNRAWKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H53N5/c1-46-21-31-57(32-22-46)71(55-17-7-5-8-18-55)60-37-39-66-62(43-60)63-44-61(72(56-19-9-6-10-20-56)58-33-23-47(2)24-34-58)38-40-67(63)73(66)59-35-29-51(30-36-59)50-25-27-52(28-26-50)64-45-65(53-15-11-13-48(3)41-53)70-68(69-64)54-16-12-14-49(4)42-54/h5-45H,1-4H3.

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

9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-N,6-N-bis(4-methylphenyl)-3-N,6-N-diphenylcarbazole-3,6-diamine has a molecular weight of 940.21 g/mol, XLogP of 18.41, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-N,6-N-bis(4-methylphenyl)-3-N,6-N-diphenylcarbazole-3,6-diamine is sourced from PubChem (CID 126730253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).