5-[4-[7-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]naphthalen-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C47H33N2OP — CID 154932424

About 5-[4-[7-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]naphthalen-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

5-[4-[7-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]naphthalen-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 154932424) has the molecular formula C47H33N2OP and a molecular weight of 672.77 g/mol. Its IUPAC name is 5-[4-[7-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]naphthalen-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 5-[4-[7-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]naphthalen-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• PubChem CID: 154932424
• Molecular Formula: C47H33N2OP
• Molecular Weight: 672.77 g/mol
• Exact Mass: 672.23
• IUPAC Name: 5-[4-[7-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]naphthalen-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• SMILES: O=P(C1=CCCC=C1)(c1ccccc1)c1ccc2ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4n4c6ccccc6nc54)cc3)cc2c1
• InChI: InChI=1S/C47H33N2OP/c50-51(38-11-3-1-4-12-38,39-13-5-2-6-14-39)40-27-25-34-23-24-35(29-37(34)30-40)32-19-21-33(22-20-32)36-26-28-42-43(31-36)41-15-7-9-17-45(41)49-46-18-10-8-16-44(46)48-47(42)49/h1,3-5,7-31H,2,6H2
• InChIKey: ZYFZQVJHOABVKN-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 34.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.77
LogP ≤ 5	11.83
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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[7-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]naphthalen-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The IUPAC name of 5-[4-[7-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]naphthalen-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 154932424) is 5-[4-[7-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]naphthalen-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

What is the SMILES notation for 5-[4-[7-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]naphthalen-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The canonical SMILES for 5-[4-[7-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]naphthalen-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is O=P(C1=CCCC=C1)(c1ccccc1)c1ccc2ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4n4c6ccccc6nc54)cc3)cc2c1.

What is the InChIKey of 5-[4-[7-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]naphthalen-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The InChIKey is ZYFZQVJHOABVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N2OP/c50-51(38-11-3-1-4-12-38,39-13-5-2-6-14-39)40-27-25-34-23-24-35(29-37(34)30-40)32-19-21-33(22-20-32)36-26-28-42-43(31-36)41-15-7-9-17-45(41)49-46-18-10-8-16-44(46)48-47(42)49/h1,3-5,7-31H,2,6H2.

What are the key properties of 5-[4-[7-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]naphthalen-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

5-[4-[7-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]naphthalen-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 672.77 g/mol, XLogP of 11.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[7-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]naphthalen-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 154932424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).