7-(2,6-diphenylpyrimidin-4-yl)-2-phenanthren-9-ylbenzo[c]carbazole

C46H29N3 — CID 131979584

About 7-(2,6-diphenylpyrimidin-4-yl)-2-phenanthren-9-ylbenzo[c]carbazole

7-(2,6-diphenylpyrimidin-4-yl)-2-phenanthren-9-ylbenzo[c]carbazole (PubChem CID 131979584) has the molecular formula C46H29N3 and a molecular weight of 623.76 g/mol. Its IUPAC name is 7-(2,6-diphenylpyrimidin-4-yl)-2-phenanthren-9-ylbenzo[c]carbazole.

Molecular Properties

• Compound Name: 7-(2,6-diphenylpyrimidin-4-yl)-2-phenanthren-9-ylbenzo[c]carbazole
• PubChem CID: 131979584
• Molecular Formula: C46H29N3
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.24
• IUPAC Name: 7-(2,6-diphenylpyrimidin-4-yl)-2-phenanthren-9-ylbenzo[c]carbazole
• SMILES: c1ccc(-c2cc(-n3c4ccccc4c4c5cc(-c6cc7ccccc7c7ccccc67)ccc5ccc43)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C46H29N3/c1-3-13-31(14-4-1)41-29-44(48-46(47-41)32-15-5-2-6-16-32)49-42-22-12-11-21-38(42)45-40-28-34(24-23-30(40)25-26-43(45)49)39-27-33-17-7-8-18-35(33)36-19-9-10-20-37(36)39/h1-29H
• InChIKey: STCKVHVVSZFLSH-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-diphenylpyrimidin-4-yl)-2-phenanthren-9-ylbenzo[c]carbazole?

The IUPAC name of 7-(2,6-diphenylpyrimidin-4-yl)-2-phenanthren-9-ylbenzo[c]carbazole (CID 131979584) is 7-(2,6-diphenylpyrimidin-4-yl)-2-phenanthren-9-ylbenzo[c]carbazole.

What is the SMILES notation for 7-(2,6-diphenylpyrimidin-4-yl)-2-phenanthren-9-ylbenzo[c]carbazole?

The canonical SMILES for 7-(2,6-diphenylpyrimidin-4-yl)-2-phenanthren-9-ylbenzo[c]carbazole is c1ccc(-c2cc(-n3c4ccccc4c4c5cc(-c6cc7ccccc7c7ccccc67)ccc5ccc43)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 7-(2,6-diphenylpyrimidin-4-yl)-2-phenanthren-9-ylbenzo[c]carbazole?

The InChIKey is STCKVHVVSZFLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3/c1-3-13-31(14-4-1)41-29-44(48-46(47-41)32-15-5-2-6-16-32)49-42-22-12-11-21-38(42)45-40-28-34(24-23-30(40)25-26-43(45)49)39-27-33-17-7-8-18-35(33)36-19-9-10-20-37(36)39/h1-29H.

What are the key properties of 7-(2,6-diphenylpyrimidin-4-yl)-2-phenanthren-9-ylbenzo[c]carbazole?

7-(2,6-diphenylpyrimidin-4-yl)-2-phenanthren-9-ylbenzo[c]carbazole has a molecular weight of 623.76 g/mol, XLogP of 12.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,6-diphenylpyrimidin-4-yl)-2-phenanthren-9-ylbenzo[c]carbazole is sourced from PubChem (CID 131979584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).