6-[4-(1,10-phenanthrolin-2-yl)phenyl]-15-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

C37H22N4O — CID 122469387

About 6-[4-(1,10-phenanthrolin-2-yl)phenyl]-15-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

6-[4-(1,10-phenanthrolin-2-yl)phenyl]-15-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (PubChem CID 122469387) has the molecular formula C37H22N4O and a molecular weight of 538.61 g/mol. Its IUPAC name is 6-[4-(1,10-phenanthrolin-2-yl)phenyl]-15-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.

Molecular Properties

• Compound Name: 6-[4-(1,10-phenanthrolin-2-yl)phenyl]-15-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
• PubChem CID: 122469387
• Molecular Formula: C37H22N4O
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.18
• IUPAC Name: 6-[4-(1,10-phenanthrolin-2-yl)phenyl]-15-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
• SMILES: c1ccc(-c2nc3cccc4c3n2-c2cccc(-c3ccc(-c5ccc6ccc7cccnc7c6n5)cc3)c2O4)cc1
• InChI: InChI=1S/C37H22N4O/c1-2-7-27(8-3-1)37-40-30-11-5-13-32-35(30)41(37)31-12-4-10-28(36(31)42-32)23-14-16-24(17-15-23)29-21-20-26-19-18-25-9-6-22-38-33(25)34(26)39-29/h1-22H
• InChIKey: CHVGRLMQIXXHSW-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 52.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,10-phenanthrolin-2-yl)phenyl]-15-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The IUPAC name of 6-[4-(1,10-phenanthrolin-2-yl)phenyl]-15-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (CID 122469387) is 6-[4-(1,10-phenanthrolin-2-yl)phenyl]-15-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.

What is the SMILES notation for 6-[4-(1,10-phenanthrolin-2-yl)phenyl]-15-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The canonical SMILES for 6-[4-(1,10-phenanthrolin-2-yl)phenyl]-15-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is c1ccc(-c2nc3cccc4c3n2-c2cccc(-c3ccc(-c5ccc6ccc7cccnc7c6n5)cc3)c2O4)cc1.

What is the InChIKey of 6-[4-(1,10-phenanthrolin-2-yl)phenyl]-15-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The InChIKey is CHVGRLMQIXXHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N4O/c1-2-7-27(8-3-1)37-40-30-11-5-13-32-35(30)41(37)31-12-4-10-28(36(31)42-32)23-14-16-24(17-15-23)29-21-20-26-19-18-25-9-6-22-38-33(25)34(26)39-29/h1-22H.

What are the key properties of 6-[4-(1,10-phenanthrolin-2-yl)phenyl]-15-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

6-[4-(1,10-phenanthrolin-2-yl)phenyl]-15-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene has a molecular weight of 538.61 g/mol, XLogP of 9.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(1,10-phenanthrolin-2-yl)phenyl]-15-phenyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is sourced from PubChem (CID 122469387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).