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

C68H49N5 — CID 126729988

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

9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-2,6-dimethylphenyl]phenyl]-3,6-di(carbazol-9-yl)carbazole (PubChem CID 126729988) has the molecular formula C68H49N5 and a molecular weight of 936.17 g/mol. Its IUPAC name is 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-2,6-dimethylphenyl]phenyl]-3,6-di(carbazol-9-yl)carbazole.

Molecular Properties

• Compound Name: 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-2,6-dimethylphenyl]phenyl]-3,6-di(carbazol-9-yl)carbazole
• PubChem CID: 126729988
• Molecular Formula: C68H49N5
• Molecular Weight: 936.17 g/mol
• Exact Mass: 935.40
• IUPAC Name: 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-2,6-dimethylphenyl]phenyl]-3,6-di(carbazol-9-yl)carbazole
• SMILES: Cc1cccc(-c2cc(-c3cc(C)c(-c4ccc(-n5c6ccc(-n7c8ccccc8c8ccccc87)cc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4)c(C)c3)nc(-c3cccc(C)c3)n2)c1
• InChI: InChI=1S/C68H49N5/c1-42-15-13-17-47(35-42)59-41-60(70-68(69-59)48-18-14-16-43(2)36-48)49-37-44(3)67(45(4)38-49)46-27-29-50(30-28-46)71-65-33-31-51(72-61-23-9-5-19-53(61)54-20-6-10-24-62(54)72)39-57(65)58-40-52(32-34-66(58)71)73-63-25-11-7-21-55(63)56-22-8-12-26-64(56)73/h5-41H,1-4H3
• InChIKey: DFMFCWNDDPHOPR-UHFFFAOYSA-N
• XLogP: 17.67
• TPSA: 40.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.17
LogP ≤ 5	17.67
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]-2,6-dimethylphenyl]phenyl]-3,6-di(carbazol-9-yl)carbazole?

The IUPAC name of 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-2,6-dimethylphenyl]phenyl]-3,6-di(carbazol-9-yl)carbazole (CID 126729988) is 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-2,6-dimethylphenyl]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]-2,6-dimethylphenyl]phenyl]-3,6-di(carbazol-9-yl)carbazole?

The canonical SMILES for 9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-2,6-dimethylphenyl]phenyl]-3,6-di(carbazol-9-yl)carbazole is Cc1cccc(-c2cc(-c3cc(C)c(-c4ccc(-n5c6ccc(-n7c8ccccc8c8ccccc87)cc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc4)c(C)c3)nc(-c3cccc(C)c3)n2)c1.

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

The InChIKey is DFMFCWNDDPHOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H49N5/c1-42-15-13-17-47(35-42)59-41-60(70-68(69-59)48-18-14-16-43(2)36-48)49-37-44(3)67(45(4)38-49)46-27-29-50(30-28-46)71-65-33-31-51(72-61-23-9-5-19-53(61)54-20-6-10-24-62(54)72)39-57(65)58-40-52(32-34-66(58)71)73-63-25-11-7-21-55(63)56-22-8-12-26-64(56)73/h5-41H,1-4H3.

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

9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-2,6-dimethylphenyl]phenyl]-3,6-di(carbazol-9-yl)carbazole has a molecular weight of 936.17 g/mol, XLogP of 17.67, 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]-2,6-dimethylphenyl]phenyl]-3,6-di(carbazol-9-yl)carbazole is sourced from PubChem (CID 126729988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).