15-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene

C35H23N2OP — CID 134336576

About 15-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene

15-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene (PubChem CID 134336576) has the molecular formula C35H23N2OP and a molecular weight of 518.56 g/mol. Its IUPAC name is 15-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 15-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene
• PubChem CID: 134336576
• Molecular Formula: C35H23N2OP
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.15
• IUPAC Name: 15-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1cccc2c1c1ccc3ccccc3c1n1c3ccccc3nc21
• InChI: InChI=1S/C35H23N2OP/c38-39(25-13-3-1-4-14-25,26-15-5-2-6-16-26)32-21-11-18-29-33(32)28-23-22-24-12-7-8-17-27(24)34(28)37-31-20-10-9-19-30(31)36-35(29)37/h1-23H
• InChIKey: YSCHQHIOJPKZMK-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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene?

The IUPAC name of 15-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene (CID 134336576) is 15-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene.

What is the SMILES notation for 15-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene?

The canonical SMILES for 15-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene is O=P(c1ccccc1)(c1ccccc1)c1cccc2c1c1ccc3ccccc3c1n1c3ccccc3nc21.

What is the InChIKey of 15-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene?

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

What are the key properties of 15-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene?

15-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-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 15-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene is sourced from PubChem (CID 134336576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).