7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole

C51H32N4 — CID 131979639

About 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole

7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole (PubChem CID 131979639) has the molecular formula C51H32N4 and a molecular weight of 700.85 g/mol. Its IUPAC name is 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole.

Molecular Properties

• Compound Name: 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole
• PubChem CID: 131979639
• Molecular Formula: C51H32N4
• Molecular Weight: 700.85 g/mol
• Exact Mass: 700.26
• IUPAC Name: 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6ccc(-c7ccc8ccc9ccccc9c8c7)cc6ccc54)cc3)n2)cc1
• InChI: InChI=1S/C51H32N4/c1-3-12-35(13-4-1)49-52-50(36-14-5-2-6-15-36)54-51(53-49)37-23-27-41(28-24-37)55-46-18-10-9-17-44(46)48-43-29-25-38(31-40(43)26-30-47(48)55)39-22-21-34-20-19-33-11-7-8-16-42(33)45(34)32-39/h1-32H
• InChIKey: CBYDKYWHSCPSBK-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.85
LogP ≤ 5	13.10
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 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole?

The IUPAC name of 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole (CID 131979639) is 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole.

What is the SMILES notation for 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole?

The canonical SMILES for 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6ccc(-c7ccc8ccc9ccccc9c8c7)cc6ccc54)cc3)n2)cc1.

What is the InChIKey of 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole?

The InChIKey is CBYDKYWHSCPSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4/c1-3-12-35(13-4-1)49-52-50(36-14-5-2-6-15-36)54-51(53-49)37-23-27-41(28-24-37)55-46-18-10-9-17-44(46)48-43-29-25-38(31-40(43)26-30-47(48)55)39-22-21-34-20-19-33-11-7-8-16-42(33)45(34)32-39/h1-32H.

What are the key properties of 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole?

7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole has a molecular weight of 700.85 g/mol, XLogP of 13.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole is sourced from PubChem (CID 131979639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).