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

C73H51N5 — CID 126729947

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

9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2-methylphenyl]-3,6-di(carbazol-9-yl)carbazole (PubChem CID 126729947) has the molecular formula C73H51N5 and a molecular weight of 998.25 g/mol. Its IUPAC name is 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2-methylphenyl]-3,6-di(carbazol-9-yl)carbazole.

Molecular Properties

• Compound Name: 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2-methylphenyl]-3,6-di(carbazol-9-yl)carbazole
• PubChem CID: 126729947
• Molecular Formula: C73H51N5
• Molecular Weight: 998.25 g/mol
• Exact Mass: 997.41
• IUPAC Name: 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2-methylphenyl]-3,6-di(carbazol-9-yl)carbazole
• SMILES: Cc1cccc(-c2cc(-c3ccc(-c4ccc(-c5ccc(-n6c7ccc(-n8c9ccccc9c9ccccc98)cc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)c(C)c5)cc4)cc3)nc(-c3cccc(C)c3)n2)c1
• InChI: InChI=1S/C73H51N5/c1-46-14-12-16-54(40-46)65-45-64(74-73(75-65)55-17-13-15-47(2)41-55)52-32-30-50(31-33-52)49-26-28-51(29-27-49)53-34-37-66(48(3)42-53)78-71-38-35-56(76-67-22-8-4-18-58(67)59-19-5-9-23-68(59)76)43-62(71)63-44-57(36-39-72(63)78)77-69-24-10-6-20-60(69)61-21-7-11-25-70(61)77/h4-45H,1-3H3
• InChIKey: OFDVXLCERLYLQQ-UHFFFAOYSA-N
• XLogP: 19.03
• TPSA: 40.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.25
LogP ≤ 5	19.03
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(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2-methylphenyl]-3,6-di(carbazol-9-yl)carbazole?

The IUPAC name of 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2-methylphenyl]-3,6-di(carbazol-9-yl)carbazole (CID 126729947) is 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2-methylphenyl]-3,6-di(carbazol-9-yl)carbazole.

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

The canonical SMILES for 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2-methylphenyl]-3,6-di(carbazol-9-yl)carbazole is Cc1cccc(-c2cc(-c3ccc(-c4ccc(-c5ccc(-n6c7ccc(-n8c9ccccc9c9ccccc98)cc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)c(C)c5)cc4)cc3)nc(-c3cccc(C)c3)n2)c1.

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

The InChIKey is OFDVXLCERLYLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H51N5/c1-46-14-12-16-54(40-46)65-45-64(74-73(75-65)55-17-13-15-47(2)41-55)52-32-30-50(31-33-52)49-26-28-51(29-27-49)53-34-37-66(48(3)42-53)78-71-38-35-56(76-67-22-8-4-18-58(67)59-19-5-9-23-68(59)76)43-62(71)63-44-57(36-39-72(63)78)77-69-24-10-6-20-60(69)61-21-7-11-25-70(61)77/h4-45H,1-3H3.

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

9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2-methylphenyl]-3,6-di(carbazol-9-yl)carbazole has a molecular weight of 998.25 g/mol, XLogP of 19.03, 8 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(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2-methylphenyl]-3,6-di(carbazol-9-yl)carbazole is sourced from PubChem (CID 126729947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).