3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-triphenylen-2-ylcarbazole

C64H40N4 — CID 89423996

About 3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-triphenylen-2-ylcarbazole

3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-triphenylen-2-ylcarbazole (PubChem CID 89423996) has the molecular formula C64H40N4 and a molecular weight of 865.05 g/mol. Its IUPAC name is 3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-triphenylen-2-ylcarbazole.

Molecular Properties

• Compound Name: 3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-triphenylen-2-ylcarbazole
• PubChem CID: 89423996
• Molecular Formula: C64H40N4
• Molecular Weight: 865.05 g/mol
• Exact Mass: 864.33
• IUPAC Name: 3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-triphenylen-2-ylcarbazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccc7c8ccccc8c8ccccc8c7c6)cc54)cc3)n2)cc1
• InChI: InChI=1S/C64H40N4/c1-3-15-41(16-4-1)58-40-59(42-17-5-2-6-18-42)66-64(65-58)43-27-31-46(32-28-43)67-60-25-13-11-23-53(60)55-34-29-45(38-63(55)67)44-30-36-62-57(37-44)54-24-12-14-26-61(54)68(62)47-33-35-52-50-21-8-7-19-48(50)49-20-9-10-22-51(49)56(52)39-47/h1-40H
• InChIKey: VBPMZNUBLQZCID-UHFFFAOYSA-N
• XLogP: 16.80
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.05
LogP ≤ 5	16.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-triphenylen-2-ylcarbazole?

The IUPAC name of 3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-triphenylen-2-ylcarbazole (CID 89423996) is 3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-triphenylen-2-ylcarbazole.

What is the SMILES notation for 3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-triphenylen-2-ylcarbazole?

The canonical SMILES for 3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-triphenylen-2-ylcarbazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccc7c8ccccc8c8ccccc8c7c6)cc54)cc3)n2)cc1.

What is the InChIKey of 3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-triphenylen-2-ylcarbazole?

The InChIKey is VBPMZNUBLQZCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N4/c1-3-15-41(16-4-1)58-40-59(42-17-5-2-6-18-42)66-64(65-58)43-27-31-46(32-28-43)67-60-25-13-11-23-53(60)55-34-29-45(38-63(55)67)44-30-36-62-57(37-44)54-24-12-14-26-61(54)68(62)47-33-35-52-50-21-8-7-19-48(50)49-20-9-10-22-51(49)56(52)39-47/h1-40H.

What are the key properties of 3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-triphenylen-2-ylcarbazole?

3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-triphenylen-2-ylcarbazole has a molecular weight of 865.05 g/mol, XLogP of 16.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-triphenylen-2-ylcarbazole is sourced from PubChem (CID 89423996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).