9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole

C64H44N4 — CID 155203911

About 9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole

9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole (PubChem CID 155203911) has the molecular formula C64H44N4 and a molecular weight of 869.08 g/mol. Its IUPAC name is 9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole.

Molecular Properties

• Compound Name: 9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole
• PubChem CID: 155203911
• Molecular Formula: C64H44N4
• Molecular Weight: 869.08 g/mol
• Exact Mass: 868.36
• IUPAC Name: 9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole
• SMILES: C1=Cc2c(c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)cc3n2-c2ccccc2)CC1
• InChI: InChI=1S/C64H44N4/c1-4-14-43(15-5-1)45-24-28-47(29-25-45)58-42-59(66-64(65-58)49-30-26-46(27-31-49)44-16-6-2-7-17-44)48-32-36-53(37-33-48)67-61-23-13-11-21-55(61)57-40-50(35-39-62(57)67)51-34-38-56-54-20-10-12-22-60(54)68(63(56)41-51)52-18-8-3-9-19-52/h1-9,11-19,21-42H,10,20H2
• InChIKey: ODXDVGHLVDGUFA-UHFFFAOYSA-N
• XLogP: 16.48
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.08
LogP ≤ 5	16.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole?

The IUPAC name of 9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole (CID 155203911) is 9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole.

What is the SMILES notation for 9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole?

The canonical SMILES for 9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole is C1=Cc2c(c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)cc3n2-c2ccccc2)CC1.

What is the InChIKey of 9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole?

The InChIKey is ODXDVGHLVDGUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44N4/c1-4-14-43(15-5-1)45-24-28-47(29-25-45)58-42-59(66-64(65-58)49-30-26-46(27-31-49)44-16-6-2-7-17-44)48-32-36-53(37-33-48)67-61-23-13-11-21-55(61)57-40-50(35-39-62(57)67)51-34-38-56-54-20-10-12-22-60(54)68(63(56)41-51)52-18-8-3-9-19-52/h1-9,11-19,21-42H,10,20H2.

What are the key properties of 9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole?

9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole has a molecular weight of 869.08 g/mol, XLogP of 16.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole is sourced from PubChem (CID 155203911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).