7-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene

C35H23N2OP — CID 134336609

About 7-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene

7-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene (PubChem CID 134336609) has the molecular formula C35H23N2OP and a molecular weight of 518.56 g/mol. Its IUPAC name is 7-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene.

Molecular Properties

• Compound Name: 7-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene
• PubChem CID: 134336609
• Molecular Formula: C35H23N2OP
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.15
• IUPAC Name: 7-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc2nc3c4cc5ccccc5cc4c4ccccc4n3c2c1
• InChI: InChI=1S/C35H23N2OP/c38-39(26-13-3-1-4-14-26,27-15-5-2-6-16-27)28-19-20-32-34(23-28)37-33-18-10-9-17-29(33)30-21-24-11-7-8-12-25(24)22-31(30)35(37)36-32/h1-23H
• InChIKey: RCXXWCMIPAILBA-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 34.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	7.59
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 7-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene?

The IUPAC name of 7-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene (CID 134336609) is 7-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene.

What is the SMILES notation for 7-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene?

The canonical SMILES for 7-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene is O=P(c1ccccc1)(c1ccccc1)c1ccc2nc3c4cc5ccccc5cc4c4ccccc4n3c2c1.

What is the InChIKey of 7-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene?

The InChIKey is RCXXWCMIPAILBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N2OP/c38-39(26-13-3-1-4-14-26,27-15-5-2-6-16-27)28-19-20-32-34(23-28)37-33-18-10-9-17-29(33)30-21-24-11-7-8-12-25(24)22-31(30)35(37)36-32/h1-23H.

What are the key properties of 7-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene?

7-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene has a molecular weight of 518.56 g/mol, XLogP of 7.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaene is sourced from PubChem (CID 134336609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).