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

C64H42N4 — CID 118901389

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

9-[3-[4-[4-(4-carbazol-9-ylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]carbazole (PubChem CID 118901389) has the molecular formula C64H42N4 and a molecular weight of 867.07 g/mol. Its IUPAC name is 9-[3-[4-[4-(4-carbazol-9-ylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-[4-[4-(4-carbazol-9-ylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]carbazole
• PubChem CID: 118901389
• Molecular Formula: C64H42N4
• Molecular Weight: 867.07 g/mol
• Exact Mass: 866.34
• IUPAC Name: 9-[3-[4-[4-(4-carbazol-9-ylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]carbazole
• SMILES: c1ccc(-c2cccc(-c3ccc(-c4cc(-c5ccc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)cc5)nc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)n4)cc3)c2)cc1
• InChI: InChI=1S/C64H42N4/c1-2-14-43(15-3-1)49-16-12-17-50(40-49)46-30-34-48(35-31-46)59-42-58(65-64(66-59)51-18-13-19-53(41-51)68-62-26-10-6-22-56(62)57-23-7-11-27-63(57)68)47-32-28-44(29-33-47)45-36-38-52(39-37-45)67-60-24-8-4-20-54(60)55-21-5-9-25-61(55)67/h1-42H
• InChIKey: QBBSTTHBMWBMDI-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 9-[3-[4-[4-(4-carbazol-9-ylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]carbazole?

The IUPAC name of 9-[3-[4-[4-(4-carbazol-9-ylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]carbazole (CID 118901389) is 9-[3-[4-[4-(4-carbazol-9-ylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]carbazole.

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

The canonical SMILES for 9-[3-[4-[4-(4-carbazol-9-ylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]carbazole is c1ccc(-c2cccc(-c3ccc(-c4cc(-c5ccc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)cc5)nc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)n4)cc3)c2)cc1.

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

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

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

9-[3-[4-[4-(4-carbazol-9-ylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]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 9-[3-[4-[4-(4-carbazol-9-ylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]carbazole is sourced from PubChem (CID 118901389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).