2-phenyl-9-[3-(9-phenyl-3,4-dihydro-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

C42H28N4 — CID 90916479

About 2-phenyl-9-[3-(9-phenyl-3,4-dihydro-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

2-phenyl-9-[3-(9-phenyl-3,4-dihydro-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 90916479) has the molecular formula C42H28N4 and a molecular weight of 588.71 g/mol. Its IUPAC name is 2-phenyl-9-[3-(9-phenyl-3,4-dihydro-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-phenyl-9-[3-(9-phenyl-3,4-dihydro-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
• PubChem CID: 90916479
• Molecular Formula: C42H28N4
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.23
• IUPAC Name: 2-phenyl-9-[3-(9-phenyl-3,4-dihydro-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc3ccc4c(c3n2)N=C(c2cccc(-c3ccc5ccc6ccc(-c7ccccc7)nc6c5n3)c2)CC4)cc1
• InChI: InChI=1S/C42H28N4/c1-3-8-27(9-4-1)35-22-18-29-14-16-31-20-24-37(45-41(31)39(29)43-35)33-12-7-13-34(26-33)38-25-21-32-17-15-30-19-23-36(28-10-5-2-6-11-28)44-40(30)42(32)46-38/h1-20,22-24,26H,21,25H2
• InChIKey: IOTZIWPAHSFREO-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 51.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	10.40
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-(9-phenyl-3,4-dihydro-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?

The IUPAC name of 2-phenyl-9-[3-(9-phenyl-3,4-dihydro-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (CID 90916479) is 2-phenyl-9-[3-(9-phenyl-3,4-dihydro-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.

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

The canonical SMILES for 2-phenyl-9-[3-(9-phenyl-3,4-dihydro-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is c1ccc(-c2ccc3ccc4c(c3n2)N=C(c2cccc(-c3ccc5ccc6ccc(-c7ccccc7)nc6c5n3)c2)CC4)cc1.

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

The InChIKey is IOTZIWPAHSFREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N4/c1-3-8-27(9-4-1)35-22-18-29-14-16-31-20-24-37(45-41(31)39(29)43-35)33-12-7-13-34(26-33)38-25-21-32-17-15-30-19-23-36(28-10-5-2-6-11-28)44-40(30)42(32)46-38/h1-20,22-24,26H,21,25H2.

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

2-phenyl-9-[3-(9-phenyl-3,4-dihydro-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 588.71 g/mol, XLogP of 10.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-9-[3-(9-phenyl-3,4-dihydro-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 90916479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).