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

C64H42N4 — CID 90209021

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

3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole (PubChem CID 90209021) has the molecular formula C64H42N4 and a molecular weight of 867.07 g/mol. Its IUPAC name is 3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole.

Molecular Properties

• Compound Name: 3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole
• PubChem CID: 90209021
• Molecular Formula: C64H42N4
• Molecular Weight: 867.07 g/mol
• Exact Mass: 866.34
• IUPAC Name: 3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole
• SMILES: c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5cccc(-n6c7ccccc7c7ccccc76)c5)c4)n3)c2)cc1
• InChI: InChI=1S/C64H42N4/c1-3-17-43(18-4-1)45-21-13-24-49(37-45)58-42-59(50-25-14-22-46(38-50)44-19-5-2-6-20-44)66-64(65-58)51-26-15-23-47(39-51)48-35-36-63-57(40-48)56-31-9-12-34-62(56)68(63)53-28-16-27-52(41-53)67-60-32-10-7-29-54(60)55-30-8-11-33-61(55)67/h1-42H
• InChIKey: QRVOOFGOAWMVNN-UHFFFAOYSA-N
• XLogP: 16.67
• 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	867.07
LogP ≤ 5	16.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole (CID 90209021) is 3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole.

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

The canonical SMILES for 3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole is c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5cccc(-n6c7ccccc7c7ccccc76)c5)c4)n3)c2)cc1.

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

The InChIKey is QRVOOFGOAWMVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N4/c1-3-17-43(18-4-1)45-21-13-24-49(37-45)58-42-59(50-25-14-22-46(38-50)44-19-5-2-6-20-44)66-64(65-58)51-26-15-23-47(39-51)48-35-36-63-57(40-48)56-31-9-12-34-62(56)68(63)53-28-16-27-52(41-53)67-60-32-10-7-29-54(60)55-30-8-11-33-61(55)67/h1-42H.

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

3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole has a molecular weight of 867.07 g/mol, XLogP of 16.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole is sourced from PubChem (CID 90209021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).