6-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11,13,15,18,20,22,24-dodecaene

C35H23N2OP — CID 134336545

About 6-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11,13,15,18,20,22,24-dodecaene

6-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 134336545) has the molecular formula C35H23N2OP and a molecular weight of 518.56 g/mol. Its IUPAC name is 6-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 6-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11,13,15,18,20,22,24-dodecaene
• PubChem CID: 134336545
• Molecular Formula: C35H23N2OP
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.15
• IUPAC Name: 6-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11,13,15,18,20,22,24-dodecaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)nc1c3c4ccccc4ccc3c3ccccc3n21
• InChI: InChI=1S/C35H23N2OP/c38-39(25-12-3-1-4-13-25,26-14-5-2-6-15-26)27-20-22-33-31(23-27)36-35-34-28-16-8-7-11-24(28)19-21-30(34)29-17-9-10-18-32(29)37(33)35/h1-23H
• InChIKey: BAEYGGKSKUEDDG-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 6-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11,13,15,18,20,22,24-dodecaene?

The IUPAC name of 6-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11,13,15,18,20,22,24-dodecaene (CID 134336545) is 6-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11,13,15,18,20,22,24-dodecaene.

What is the SMILES notation for 6-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11,13,15,18,20,22,24-dodecaene?

The canonical SMILES for 6-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11,13,15,18,20,22,24-dodecaene is O=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)nc1c3c4ccccc4ccc3c3ccccc3n21.

What is the InChIKey of 6-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11,13,15,18,20,22,24-dodecaene?

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

What are the key properties of 6-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11,13,15,18,20,22,24-dodecaene?

6-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11,13,15,18,20,22,24-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 6-diphenylphosphoryl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 134336545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).