4-(6-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene

C57H35N2OP — CID 163934071

About 4-(6-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene

4-(6-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene (PubChem CID 163934071) has the molecular formula C57H35N2OP and a molecular weight of 794.89 g/mol. Its IUPAC name is 4-(6-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene.

Molecular Properties

• Compound Name: 4-(6-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene
• PubChem CID: 163934071
• Molecular Formula: C57H35N2OP
• Molecular Weight: 794.89 g/mol
• Exact Mass: 794.25
• IUPAC Name: 4-(6-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene
• SMILES: O=P(c1ccc2ccccc2c1)(c1ccc2ccccc2c1)c1ccc2cc(-c3cccc4nc5c6c7ccccc7ccc6c6cc7ccccc7cc6n5c34)ccc2c1
• InChI: InChI=1S/C57H35N2OP/c60-61(46-26-22-36-10-1-3-13-39(36)31-46,47-27-23-37-11-2-4-14-40(37)32-47)48-28-24-43-30-45(21-20-44(43)33-48)50-18-9-19-53-56(50)59-54-35-42-16-6-5-15-41(42)34-52(54)51-29-25-38-12-7-8-17-49(38)55(51)57(59)58-53/h1-35H
• InChIKey: RLEGVKFCKHBEAD-UHFFFAOYSA-N
• XLogP: 13.87
• TPSA: 34.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.89
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene?

The IUPAC name of 4-(6-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene (CID 163934071) is 4-(6-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene.

What is the SMILES notation for 4-(6-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene?

The canonical SMILES for 4-(6-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene is O=P(c1ccc2ccccc2c1)(c1ccc2ccccc2c1)c1ccc2cc(-c3cccc4nc5c6c7ccccc7ccc6c6cc7ccccc7cc6n5c34)ccc2c1.

What is the InChIKey of 4-(6-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene?

The InChIKey is RLEGVKFCKHBEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N2OP/c60-61(46-26-22-36-10-1-3-13-39(36)31-46,47-27-23-37-11-2-4-14-40(37)32-47)48-28-24-43-30-45(21-20-44(43)33-48)50-18-9-19-53-56(50)59-54-35-42-16-6-5-15-41(42)34-52(54)51-29-25-38-12-7-8-17-49(38)55(51)57(59)58-53/h1-35H.

What are the key properties of 4-(6-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene?

4-(6-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene has a molecular weight of 794.89 g/mol, XLogP of 13.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-dinaphthalen-2-ylphosphorylnaphthalen-2-yl)-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),3,5,7,9,11(20),12,14,16,18,21,23,25,27-tetradecaene is sourced from PubChem (CID 163934071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).