4-(6-diphenylphosphorylnaphthalen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene

C35H23N2OPS — CID 134389099

About 4-(6-diphenylphosphorylnaphthalen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene

4-(6-diphenylphosphorylnaphthalen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene (PubChem CID 134389099) has the molecular formula C35H23N2OPS and a molecular weight of 550.62 g/mol. Its IUPAC name is 4-(6-diphenylphosphorylnaphthalen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene.

Molecular Properties

• Compound Name: 4-(6-diphenylphosphorylnaphthalen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
• PubChem CID: 134389099
• Molecular Formula: C35H23N2OPS
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.13
• IUPAC Name: 4-(6-diphenylphosphorylnaphthalen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc2cc(-c3ccc4nc5c6ccccc6sc5n4c3)ccc2c1
• InChI: InChI=1S/C35H23N2OPS/c38-39(28-9-3-1-4-10-28,29-11-5-2-6-12-29)30-19-17-24-21-25(15-16-26(24)22-30)27-18-20-33-36-34-31-13-7-8-14-32(31)40-35(34)37(33)23-27/h1-23H
• InChIKey: QBTBSRWUBPVRFT-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 34.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6-diphenylphosphorylnaphthalen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?

The IUPAC name of 4-(6-diphenylphosphorylnaphthalen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene (CID 134389099) is 4-(6-diphenylphosphorylnaphthalen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene.

What is the SMILES notation for 4-(6-diphenylphosphorylnaphthalen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?

The canonical SMILES for 4-(6-diphenylphosphorylnaphthalen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene is O=P(c1ccccc1)(c1ccccc1)c1ccc2cc(-c3ccc4nc5c6ccccc6sc5n4c3)ccc2c1.

What is the InChIKey of 4-(6-diphenylphosphorylnaphthalen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?

The InChIKey is QBTBSRWUBPVRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N2OPS/c38-39(28-9-3-1-4-10-28,29-11-5-2-6-12-29)30-19-17-24-21-25(15-16-26(24)22-30)27-18-20-33-36-34-31-13-7-8-14-32(31)40-35(34)37(33)23-27/h1-23H.

What are the key properties of 4-(6-diphenylphosphorylnaphthalen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?

4-(6-diphenylphosphorylnaphthalen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene has a molecular weight of 550.62 g/mol, XLogP of 8.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-diphenylphosphorylnaphthalen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene is sourced from PubChem (CID 134389099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).