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

C74H53N5 — CID 126730037

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

9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole (PubChem CID 126730037) has the molecular formula C74H53N5 and a molecular weight of 1012.27 g/mol. Its IUPAC name is 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-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]-2,6-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole
• PubChem CID: 126730037
• Molecular Formula: C74H53N5
• Molecular Weight: 1012.27 g/mol
• Exact Mass: 1011.43
• IUPAC Name: 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole
• SMILES: Cc1cccc(-c2cc(-c3ccc(-c4ccc(-c5cc(C)c(-n6c7ccc(-n8c9ccccc9c9ccccc98)cc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)c(C)c5)cc4)cc3)nc(-c3cccc(C)c3)n2)c1
• InChI: InChI=1S/C74H53N5/c1-46-15-13-17-54(39-46)66-45-65(75-74(76-66)55-18-14-16-47(2)40-55)53-33-31-51(32-34-53)50-27-29-52(30-28-50)56-41-48(3)73(49(4)42-56)79-71-37-35-57(77-67-23-9-5-19-59(67)60-20-6-10-24-68(60)77)43-63(71)64-44-58(36-38-72(64)79)78-69-25-11-7-21-61(69)62-22-8-12-26-70(62)78/h5-45H,1-4H3
• InChIKey: KAQGKOAORLEJTC-UHFFFAOYSA-N
• XLogP: 19.34
• TPSA: 40.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.27
LogP ≤ 5	19.34
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]-2,6-dimethylphenyl]-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]-2,6-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole (CID 126730037) is 9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-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]-2,6-dimethylphenyl]-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]-2,6-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole is Cc1cccc(-c2cc(-c3ccc(-c4ccc(-c5cc(C)c(-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]-2,6-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole?

The InChIKey is KAQGKOAORLEJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H53N5/c1-46-15-13-17-54(39-46)66-45-65(75-74(76-66)55-18-14-16-47(2)40-55)53-33-31-51(32-34-53)50-27-29-52(30-28-50)56-41-48(3)73(49(4)42-56)79-71-37-35-57(77-67-23-9-5-19-59(67)60-20-6-10-24-68(60)77)43-63(71)64-44-58(36-38-72(64)79)78-69-25-11-7-21-61(69)62-22-8-12-26-70(62)78/h5-45H,1-4H3.

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

9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole has a molecular weight of 1012.27 g/mol, XLogP of 19.34, 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]-2,6-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole is sourced from PubChem (CID 126730037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).