3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-triphenylen-1-ylcarbazole

C58H36N4 — CID 88559195

About 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-triphenylen-1-ylcarbazole

3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-triphenylen-1-ylcarbazole (PubChem CID 88559195) has the molecular formula C58H36N4 and a molecular weight of 788.95 g/mol. Its IUPAC name is 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-triphenylen-1-ylcarbazole.

Molecular Properties

• Compound Name: 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-triphenylen-1-ylcarbazole
• PubChem CID: 88559195
• Molecular Formula: C58H36N4
• Molecular Weight: 788.95 g/mol
• Exact Mass: 788.29
• IUPAC Name: 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-triphenylen-1-ylcarbazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6c7ccccc7c7ccccc7c56)ccc43)n2)cc1
• InChI: InChI=1S/C58H36N4/c1-3-16-37(17-4-1)50-36-51(38-18-5-2-6-19-38)60-58(59-50)62-53-28-14-12-24-45(53)49-35-40(31-33-55(49)62)39-30-32-54-48(34-39)44-23-11-13-27-52(44)61(54)56-29-15-26-47-43-21-8-7-20-41(43)42-22-9-10-25-46(42)57(47)56/h1-36H
• InChIKey: FPYQWPDJYWAJDX-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.95
LogP ≤ 5	15.13
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-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-triphenylen-1-ylcarbazole?

The IUPAC name of 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-triphenylen-1-ylcarbazole (CID 88559195) is 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-triphenylen-1-ylcarbazole.

What is the SMILES notation for 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-triphenylen-1-ylcarbazole?

The canonical SMILES for 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-triphenylen-1-ylcarbazole is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6c7ccccc7c7ccccc7c56)ccc43)n2)cc1.

What is the InChIKey of 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-triphenylen-1-ylcarbazole?

The InChIKey is FPYQWPDJYWAJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4/c1-3-16-37(17-4-1)50-36-51(38-18-5-2-6-19-38)60-58(59-50)62-53-28-14-12-24-45(53)49-35-40(31-33-55(49)62)39-30-32-54-48(34-39)44-23-11-13-27-52(44)61(54)56-29-15-26-47-43-21-8-7-20-41(43)42-22-9-10-25-46(42)57(47)56/h1-36H.

What are the key properties of 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-triphenylen-1-ylcarbazole?

3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-triphenylen-1-ylcarbazole has a molecular weight of 788.95 g/mol, XLogP of 15.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-triphenylen-1-ylcarbazole is sourced from PubChem (CID 88559195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).