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

C67H47N5 — CID 126729982

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

9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-2-methylphenyl]-3,6-di(carbazol-9-yl)carbazole (PubChem CID 126729982) has the molecular formula C67H47N5 and a molecular weight of 922.15 g/mol. Its IUPAC name is 9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-2-methylphenyl]-3,6-di(carbazol-9-yl)carbazole.

Molecular Properties

• Compound Name: 9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-2-methylphenyl]-3,6-di(carbazol-9-yl)carbazole
• PubChem CID: 126729982
• Molecular Formula: C67H47N5
• Molecular Weight: 922.15 g/mol
• Exact Mass: 921.38
• IUPAC Name: 9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-2-methylphenyl]-3,6-di(carbazol-9-yl)carbazole
• SMILES: Cc1ccccc1-c1cc(-c2ccc(-c3ccc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c(C)c3)cc2)nc(-c2ccccc2C)n1
• InChI: InChI=1S/C67H47N5/c1-42-16-4-6-18-50(42)59-41-58(68-67(69-59)51-19-7-5-17-43(51)2)46-30-28-45(29-31-46)47-32-35-60(44(3)38-47)72-65-36-33-48(70-61-24-12-8-20-52(61)53-21-9-13-25-62(53)70)39-56(65)57-40-49(34-37-66(57)72)71-63-26-14-10-22-54(63)55-23-11-15-27-64(55)71/h4-41H,1-3H3
• InChIKey: QSJHZWSAVDYVBU-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(2-methylphenyl)pyrimidin-4-yl]phenyl]-2-methylphenyl]-3,6-di(carbazol-9-yl)carbazole?

The IUPAC name of 9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-2-methylphenyl]-3,6-di(carbazol-9-yl)carbazole (CID 126729982) is 9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-2-methylphenyl]-3,6-di(carbazol-9-yl)carbazole.

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

The canonical SMILES for 9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-2-methylphenyl]-3,6-di(carbazol-9-yl)carbazole is Cc1ccccc1-c1cc(-c2ccc(-c3ccc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c(C)c3)cc2)nc(-c2ccccc2C)n1.

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

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

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

9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]-2-methylphenyl]-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(2-methylphenyl)pyrimidin-4-yl]phenyl]-2-methylphenyl]-3,6-di(carbazol-9-yl)carbazole is sourced from PubChem (CID 126729982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).