2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-9-(4-naphthalen-1-ylphenyl)carbazole

C62H40N4 — CID 71287046

About 2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-9-(4-naphthalen-1-ylphenyl)carbazole

2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-9-(4-naphthalen-1-ylphenyl)carbazole (PubChem CID 71287046) has the molecular formula C62H40N4 and a molecular weight of 841.03 g/mol. Its IUPAC name is 2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-9-(4-naphthalen-1-ylphenyl)carbazole.

Molecular Properties

• Compound Name: 2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-9-(4-naphthalen-1-ylphenyl)carbazole
• PubChem CID: 71287046
• Molecular Formula: C62H40N4
• Molecular Weight: 841.03 g/mol
• Exact Mass: 840.33
• IUPAC Name: 2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-9-(4-naphthalen-1-ylphenyl)carbazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c8ccccc8n(-c8ccc(-c9cccc%10ccccc9%10)cc8)c7c6)ccc54)cc3)n2)cc1
• InChI: InChI=1S/C62H40N4/c1-3-15-43(16-4-1)56-40-57(44-17-5-2-6-18-44)64-62(63-56)45-28-34-48(35-29-45)65-59-25-12-10-22-53(59)55-38-46(31-37-60(55)65)47-30-36-54-52-21-9-11-24-58(52)66(61(54)39-47)49-32-26-42(27-33-49)51-23-13-19-41-14-7-8-20-50(41)51/h1-40H
• InChIKey: OULVVQPGMZDVQM-UHFFFAOYSA-N
• XLogP: 16.16
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.03
LogP ≤ 5	16.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-9-(4-naphthalen-1-ylphenyl)carbazole?

The IUPAC name of 2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-9-(4-naphthalen-1-ylphenyl)carbazole (CID 71287046) is 2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-9-(4-naphthalen-1-ylphenyl)carbazole.

What is the SMILES notation for 2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-9-(4-naphthalen-1-ylphenyl)carbazole?

The canonical SMILES for 2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-9-(4-naphthalen-1-ylphenyl)carbazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c8ccccc8n(-c8ccc(-c9cccc%10ccccc9%10)cc8)c7c6)ccc54)cc3)n2)cc1.

What is the InChIKey of 2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-9-(4-naphthalen-1-ylphenyl)carbazole?

The InChIKey is OULVVQPGMZDVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N4/c1-3-15-43(16-4-1)56-40-57(44-17-5-2-6-18-44)64-62(63-56)45-28-34-48(35-29-45)65-59-25-12-10-22-53(59)55-38-46(31-37-60(55)65)47-30-36-54-52-21-9-11-24-58(52)66(61(54)39-47)49-32-26-42(27-33-49)51-23-13-19-41-14-7-8-20-50(41)51/h1-40H.

What are the key properties of 2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-9-(4-naphthalen-1-ylphenyl)carbazole?

2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-9-(4-naphthalen-1-ylphenyl)carbazole has a molecular weight of 841.03 g/mol, XLogP of 16.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-9-(4-naphthalen-1-ylphenyl)carbazole is sourced from PubChem (CID 71287046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).