7-(2,6-diphenylpyrimidin-4-yl)-3-phenanthren-2-ylbenzo[c]carbazole

C46H29N3 — CID 130350785

About 7-(2,6-diphenylpyrimidin-4-yl)-3-phenanthren-2-ylbenzo[c]carbazole

7-(2,6-diphenylpyrimidin-4-yl)-3-phenanthren-2-ylbenzo[c]carbazole (PubChem CID 130350785) has the molecular formula C46H29N3 and a molecular weight of 623.76 g/mol. Its IUPAC name is 7-(2,6-diphenylpyrimidin-4-yl)-3-phenanthren-2-ylbenzo[c]carbazole.

Molecular Properties

• Compound Name: 7-(2,6-diphenylpyrimidin-4-yl)-3-phenanthren-2-ylbenzo[c]carbazole
• PubChem CID: 130350785
• Molecular Formula: C46H29N3
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.24
• IUPAC Name: 7-(2,6-diphenylpyrimidin-4-yl)-3-phenanthren-2-ylbenzo[c]carbazole
• SMILES: c1ccc(-c2cc(-n3c4ccccc4c4c5ccc(-c6ccc7c(ccc8ccccc87)c6)cc5ccc43)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C46H29N3/c1-3-12-31(13-4-1)41-29-44(48-46(47-41)32-14-5-2-6-15-32)49-42-18-10-9-17-40(42)45-39-25-22-34(28-36(39)23-26-43(45)49)33-21-24-38-35(27-33)20-19-30-11-7-8-16-37(30)38/h1-29H
• InChIKey: XRYOMUXDNHRKPG-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)-3-phenanthren-2-ylbenzo[c]carbazole?

The IUPAC name of 7-(2,6-diphenylpyrimidin-4-yl)-3-phenanthren-2-ylbenzo[c]carbazole (CID 130350785) is 7-(2,6-diphenylpyrimidin-4-yl)-3-phenanthren-2-ylbenzo[c]carbazole.

What is the SMILES notation for 7-(2,6-diphenylpyrimidin-4-yl)-3-phenanthren-2-ylbenzo[c]carbazole?

The canonical SMILES for 7-(2,6-diphenylpyrimidin-4-yl)-3-phenanthren-2-ylbenzo[c]carbazole is c1ccc(-c2cc(-n3c4ccccc4c4c5ccc(-c6ccc7c(ccc8ccccc87)c6)cc5ccc43)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 7-(2,6-diphenylpyrimidin-4-yl)-3-phenanthren-2-ylbenzo[c]carbazole?

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

What are the key properties of 7-(2,6-diphenylpyrimidin-4-yl)-3-phenanthren-2-ylbenzo[c]carbazole?

7-(2,6-diphenylpyrimidin-4-yl)-3-phenanthren-2-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)-3-phenanthren-2-ylbenzo[c]carbazole is sourced from PubChem (CID 130350785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).