4-(7-dinaphthalen-2-ylphosphoryl-3-methyl-2,3-dihydrophenanthren-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

C62H41N2OP — CID 163760558

About 4-(7-dinaphthalen-2-ylphosphoryl-3-methyl-2,3-dihydrophenanthren-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-(7-dinaphthalen-2-ylphosphoryl-3-methyl-2,3-dihydrophenanthren-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 163760558) has the molecular formula C62H41N2OP and a molecular weight of 861.00 g/mol. Its IUPAC name is 4-(7-dinaphthalen-2-ylphosphoryl-3-methyl-2,3-dihydrophenanthren-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-(7-dinaphthalen-2-ylphosphoryl-3-methyl-2,3-dihydrophenanthren-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: 163760558
• Molecular Formula: C62H41N2OP
• Molecular Weight: 861.00 g/mol
• Exact Mass: 860.30
• IUPAC Name: 4-(7-dinaphthalen-2-ylphosphoryl-3-methyl-2,3-dihydrophenanthren-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: CC1C=c2c(ccc3cc(P(=O)(c4ccc5ccccc5c4)c4ccc5ccccc5c4)ccc23)=CC1c1cccc2nc3c4c5ccccc5ccc4c4cc5ccccc5cc4n3c12
• InChI: InChI=1S/C62H41N2OP/c1-38-31-56-47(22-21-46-34-50(28-30-51(46)56)66(65,48-26-23-39-11-2-4-14-42(39)32-48)49-27-24-40-12-3-5-15-43(40)33-49)36-55(38)54-19-10-20-58-61(54)64-59-37-45-17-7-6-16-44(45)35-57(59)53-29-25-41-13-8-9-18-52(41)60(53)62(64)63-58/h2-38,55H,1H3
• InChIKey: LXURBBNKBDKXQP-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 34.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.00
LogP ≤ 5	13.19
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-(7-dinaphthalen-2-ylphosphoryl-3-methyl-2,3-dihydrophenanthren-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-(7-dinaphthalen-2-ylphosphoryl-3-methyl-2,3-dihydrophenanthren-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 163760558) is 4-(7-dinaphthalen-2-ylphosphoryl-3-methyl-2,3-dihydrophenanthren-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-(7-dinaphthalen-2-ylphosphoryl-3-methyl-2,3-dihydrophenanthren-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-(7-dinaphthalen-2-ylphosphoryl-3-methyl-2,3-dihydrophenanthren-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 CC1C=c2c(ccc3cc(P(=O)(c4ccc5ccccc5c4)c4ccc5ccccc5c4)ccc23)=CC1c1cccc2nc3c4c5ccccc5ccc4c4cc5ccccc5cc4n3c12.

What is the InChIKey of 4-(7-dinaphthalen-2-ylphosphoryl-3-methyl-2,3-dihydrophenanthren-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 LXURBBNKBDKXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41N2OP/c1-38-31-56-47(22-21-46-34-50(28-30-51(46)56)66(65,48-26-23-39-11-2-4-14-42(39)32-48)49-27-24-40-12-3-5-15-43(40)33-49)36-55(38)54-19-10-20-58-61(54)64-59-37-45-17-7-6-16-44(45)35-57(59)53-29-25-41-13-8-9-18-52(41)60(53)62(64)63-58/h2-38,55H,1H3.

What are the key properties of 4-(7-dinaphthalen-2-ylphosphoryl-3-methyl-2,3-dihydrophenanthren-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-(7-dinaphthalen-2-ylphosphoryl-3-methyl-2,3-dihydrophenanthren-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 861.00 g/mol, XLogP of 13.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-dinaphthalen-2-ylphosphoryl-3-methyl-2,3-dihydrophenanthren-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 163760558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).