15-ethyl-11-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide

C39H27N4OP — CID 122487065

About 15-ethyl-11-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide

15-ethyl-11-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide (PubChem CID 122487065) has the molecular formula C39H27N4OP and a molecular weight of 598.65 g/mol. Its IUPAC name is 15-ethyl-11-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide.

Molecular Properties

• Compound Name: 15-ethyl-11-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
• PubChem CID: 122487065
• Molecular Formula: C39H27N4OP
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.19
• IUPAC Name: 15-ethyl-11-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
• SMILES: CCc1nc2cc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)cc3c2n1-c1ccccc1P3(=O)c1ccccc1
• InChI: InChI=1S/C39H27N4OP/c1-2-36-41-32-23-29(24-35-39(32)43(36)33-12-6-7-13-34(33)45(35,44)30-10-4-3-5-11-30)25-14-16-26(17-15-25)31-21-20-28-19-18-27-9-8-22-40-37(27)38(28)42-31/h3-24H,2H2,1H3
• InChIKey: PYCQEOQPKNNKTL-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 60.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-ethyl-11-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?

The IUPAC name of 15-ethyl-11-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide (CID 122487065) is 15-ethyl-11-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide.

What is the SMILES notation for 15-ethyl-11-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?

The canonical SMILES for 15-ethyl-11-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide is CCc1nc2cc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)cc3c2n1-c1ccccc1P3(=O)c1ccccc1.

What is the InChIKey of 15-ethyl-11-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?

The InChIKey is PYCQEOQPKNNKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N4OP/c1-2-36-41-32-23-29(24-35-39(32)43(36)33-12-6-7-13-34(33)45(35,44)30-10-4-3-5-11-30)25-14-16-26(17-15-25)31-21-20-28-19-18-27-9-8-22-40-37(27)38(28)42-31/h3-24H,2H2,1H3.

What are the key properties of 15-ethyl-11-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?

15-ethyl-11-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide has a molecular weight of 598.65 g/mol, XLogP of 7.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-ethyl-11-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide is sourced from PubChem (CID 122487065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).