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

C62H40N4 — CID 71286952

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

2-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-(4-naphthalen-1-ylphenyl)carbazole (PubChem CID 71286952) has the molecular formula C62H40N4 and a molecular weight of 841.03 g/mol. Its IUPAC name is 2-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-(4-naphthalen-1-ylphenyl)carbazole.

Molecular Properties

• Compound Name: 2-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-(4-naphthalen-1-ylphenyl)carbazole
• PubChem CID: 71286952
• Molecular Formula: C62H40N4
• Molecular Weight: 841.03 g/mol
• Exact Mass: 840.33
• IUPAC Name: 2-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-(4-naphthalen-1-ylphenyl)carbazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc(-c6ccc7c8ccccc8n(-c8ccc(-c9cccc%10ccccc9%10)cc8)c7c6)cc54)c3)n2)cc1
• InChI: InChI=1S/C62H40N4/c1-3-16-43(17-4-1)56-40-57(44-18-5-2-6-19-44)64-62(63-56)47-21-13-22-49(37-47)66-59-28-12-10-25-53(59)55-36-32-46(39-61(55)66)45-31-35-54-52-24-9-11-27-58(52)65(60(54)38-45)48-33-29-42(30-34-48)51-26-14-20-41-15-7-8-23-50(41)51/h1-40H
• InChIKey: BQUNBUKZOALNDH-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-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-(4-naphthalen-1-ylphenyl)carbazole?

The IUPAC name of 2-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-(4-naphthalen-1-ylphenyl)carbazole (CID 71286952) is 2-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-(4-naphthalen-1-ylphenyl)carbazole.

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

The canonical SMILES for 2-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-(4-naphthalen-1-ylphenyl)carbazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc(-c6ccc7c8ccccc8n(-c8ccc(-c9cccc%10ccccc9%10)cc8)c7c6)cc54)c3)n2)cc1.

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

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

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

2-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-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-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-(4-naphthalen-1-ylphenyl)carbazole is sourced from PubChem (CID 71286952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).