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

C74H53N5 — CID 126730044

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

9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-3,6-bis(3-methylcarbazol-9-yl)carbazole (PubChem CID 126730044) 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(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-3,6-bis(3-methylcarbazol-9-yl)carbazole.

Molecular Properties

• Compound Name: 9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-3,6-bis(3-methylcarbazol-9-yl)carbazole
• PubChem CID: 126730044
• Molecular Formula: C74H53N5
• Molecular Weight: 1012.27 g/mol
• Exact Mass: 1011.43
• IUPAC Name: 9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-3,6-bis(3-methylcarbazol-9-yl)carbazole
• SMILES: Cc1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc(-n6c7ccc(-n8c9ccccc9c9cc(C)ccc98)cc7c7cc(-n8c9ccccc9c9cc(C)ccc98)ccc76)cc5)cc4)cc3)nc(-c3ccc(C)cc3)n2)cc1
• InChI: InChI=1S/C74H53N5/c1-46-13-19-54(20-14-46)66-45-67(76-74(75-66)56-21-15-47(2)16-22-56)55-29-27-52(28-30-55)50-23-25-51(26-24-50)53-31-33-57(34-32-53)77-72-39-35-58(78-68-11-7-5-9-60(68)62-41-48(3)17-37-70(62)78)43-64(72)65-44-59(36-40-73(65)77)79-69-12-8-6-10-61(69)63-42-49(4)18-38-71(63)79/h5-45H,1-4H3
• InChIKey: WFVAPLNAFKLZIX-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(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-3,6-bis(3-methylcarbazol-9-yl)carbazole?

The IUPAC name of 9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-3,6-bis(3-methylcarbazol-9-yl)carbazole (CID 126730044) is 9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-3,6-bis(3-methylcarbazol-9-yl)carbazole.

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

The canonical SMILES for 9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-3,6-bis(3-methylcarbazol-9-yl)carbazole is Cc1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc(-n6c7ccc(-n8c9ccccc9c9cc(C)ccc98)cc7c7cc(-n8c9ccccc9c9cc(C)ccc98)ccc76)cc5)cc4)cc3)nc(-c3ccc(C)cc3)n2)cc1.

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

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

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

9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-3,6-bis(3-methylcarbazol-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(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-3,6-bis(3-methylcarbazol-9-yl)carbazole is sourced from PubChem (CID 126730044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).