2-phenyl-9-[3-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline

C53H34N4 — CID 170441624

About 2-phenyl-9-[3-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline

2-phenyl-9-[3-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline (PubChem CID 170441624) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 2-phenyl-9-[3-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-phenyl-9-[3-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline
• PubChem CID: 170441624
• Molecular Formula: C53H34N4
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.28
• IUPAC Name: 2-phenyl-9-[3-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6cccc7cc(-c8ccccc8)c8c(-c9ccccc9)nn(-c9ccccc9)c8c67)c5)nc4c3n2)cc1
• InChI: InChI=1S/C53H34N4/c1-5-15-35(16-6-1)45-34-42-23-14-26-44(48(42)53-49(45)50(37-19-9-3-10-20-37)56-57(53)43-24-11-4-12-25-43)40-21-13-22-41(33-40)47-32-30-39-28-27-38-29-31-46(36-17-7-2-8-18-36)54-51(38)52(39)55-47/h1-34H
• InChIKey: BNCIVSIKHXMNIN-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.88
LogP ≤ 5	13.61
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 2-phenyl-9-[3-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline?

The IUPAC name of 2-phenyl-9-[3-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline (CID 170441624) is 2-phenyl-9-[3-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-phenyl-9-[3-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-phenyl-9-[3-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6cccc7cc(-c8ccccc8)c8c(-c9ccccc9)nn(-c9ccccc9)c8c67)c5)nc4c3n2)cc1.

What is the InChIKey of 2-phenyl-9-[3-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline?

The InChIKey is BNCIVSIKHXMNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4/c1-5-15-35(16-6-1)45-34-42-23-14-26-44(48(42)53-49(45)50(37-19-9-3-10-20-37)56-57(53)43-24-11-4-12-25-43)40-21-13-22-41(33-40)47-32-30-39-28-27-38-29-31-46(36-17-7-2-8-18-36)54-51(38)52(39)55-47/h1-34H.

What are the key properties of 2-phenyl-9-[3-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline?

2-phenyl-9-[3-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline has a molecular weight of 726.88 g/mol, XLogP of 13.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-9-[3-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 170441624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).