4-[10-(8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile

C40H24N3OP — CID 138723396

About 4-[10-(8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile

4-[10-(8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile (PubChem CID 138723396) has the molecular formula C40H24N3OP and a molecular weight of 593.63 g/mol. Its IUPAC name is 4-[10-(8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[10-(8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile
• PubChem CID: 138723396
• Molecular Formula: C40H24N3OP
• Molecular Weight: 593.63 g/mol
• Exact Mass: 593.17
• IUPAC Name: 4-[10-(8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2c3ccccc3c(-c3nc4cccc5c4n3-c3ccccc3P5(=O)c3ccccc3)c3ccccc23)cc1
• InChI: InChI=1S/C40H24N3OP/c41-25-26-21-23-27(24-22-26)37-29-13-4-6-15-31(29)38(32-16-7-5-14-30(32)37)40-42-33-17-10-20-36-39(33)43(40)34-18-8-9-19-35(34)45(36,44)28-11-2-1-3-12-28/h1-24H
• InChIKey: WLDITFKJTAZXMZ-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 58.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.63
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[10-(8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile (CID 138723396) is 4-[10-(8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile.

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

The canonical SMILES for 4-[10-(8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile is N#Cc1ccc(-c2c3ccccc3c(-c3nc4cccc5c4n3-c3ccccc3P5(=O)c3ccccc3)c3ccccc23)cc1.

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

The InChIKey is WLDITFKJTAZXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N3OP/c41-25-26-21-23-27(24-22-26)37-29-13-4-6-15-31(29)38(32-16-7-5-14-30(32)37)40-42-33-17-10-20-36-39(33)43(40)34-18-8-9-19-35(34)45(36,44)28-11-2-1-3-12-28/h1-24H.

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

4-[10-(8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile has a molecular weight of 593.63 g/mol, XLogP of 8.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile is sourced from PubChem (CID 138723396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).