9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3,6-di(carbazol-9-yl)carbazole

C67H47N5 — CID 126729987

About 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3,6-di(carbazol-9-yl)carbazole

9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3,6-di(carbazol-9-yl)carbazole (PubChem CID 126729987) has the molecular formula C67H47N5 and a molecular weight of 922.15 g/mol. Its IUPAC name is 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3,6-di(carbazol-9-yl)carbazole.

Molecular Properties

• Compound Name: 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3,6-di(carbazol-9-yl)carbazole
• PubChem CID: 126729987
• Molecular Formula: C67H47N5
• Molecular Weight: 922.15 g/mol
• Exact Mass: 921.38
• IUPAC Name: 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3,6-di(carbazol-9-yl)carbazole
• SMILES: Cc1cccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccc(-n7c8ccccc8c8ccccc87)cc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4)cc3C)nc(-c3cccc(C)c3)n2)c1
• InChI: InChI=1S/C67H47N5/c1-42-14-12-16-47(36-42)59-41-60(69-67(68-59)48-17-13-15-43(2)37-48)52-33-28-46(38-44(52)3)45-26-29-49(30-27-45)70-65-34-31-50(71-61-22-8-4-18-53(61)54-19-5-9-23-62(54)71)39-57(65)58-40-51(32-35-66(58)70)72-63-24-10-6-20-55(63)56-21-7-11-25-64(56)72/h4-41H,1-3H3
• InChIKey: GLHBUVADNKMXMO-UHFFFAOYSA-N
• XLogP: 17.36
• TPSA: 40.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.15
LogP ≤ 5	17.36
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]-3-methylphenyl]phenyl]-3,6-di(carbazol-9-yl)carbazole?

The IUPAC name of 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3,6-di(carbazol-9-yl)carbazole (CID 126729987) is 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3,6-di(carbazol-9-yl)carbazole.

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

The canonical SMILES for 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3,6-di(carbazol-9-yl)carbazole is Cc1cccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccc(-n7c8ccccc8c8ccccc87)cc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4)cc3C)nc(-c3cccc(C)c3)n2)c1.

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

The InChIKey is GLHBUVADNKMXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H47N5/c1-42-14-12-16-47(36-42)59-41-60(69-67(68-59)48-17-13-15-43(2)37-48)52-33-28-46(38-44(52)3)45-26-29-49(30-27-45)70-65-34-31-50(71-61-22-8-4-18-53(61)54-19-5-9-23-62(54)71)39-57(65)58-40-51(32-35-66(58)70)72-63-24-10-6-20-55(63)56-21-7-11-25-64(56)72/h4-41H,1-3H3.

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

9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3,6-di(carbazol-9-yl)carbazole has a molecular weight of 922.15 g/mol, XLogP of 17.36, 7 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]-3-methylphenyl]phenyl]-3,6-di(carbazol-9-yl)carbazole is sourced from PubChem (CID 126729987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).