6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide

C42H30N3OPS — CID 153292089

About 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide

6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide (PubChem CID 153292089) has the molecular formula C42H30N3OPS and a molecular weight of 655.76 g/mol. Its IUPAC name is 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide.

Molecular Properties

• Compound Name: 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide
• PubChem CID: 153292089
• Molecular Formula: C42H30N3OPS
• Molecular Weight: 655.76 g/mol
• Exact Mass: 655.18
• IUPAC Name: 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide
• SMILES: CC1(C)c2ccccc2P(=O)(c2ccccc2)c2cc3c(cc21)sc1ccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cc13
• InChI: InChI=1S/C42H30N3OPS/c1-42(2)33-20-12-13-21-35(33)47(46,30-18-10-5-11-19-30)36-25-32-31-24-29(22-23-37(31)48-38(32)26-34(36)42)41-44-39(27-14-6-3-7-15-27)43-40(45-41)28-16-8-4-9-17-28/h3-26H,1-2H3
• InChIKey: GQNPWPUPLVZYNU-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 55.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.76
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide?

The IUPAC name of 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide (CID 153292089) is 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide.

What is the SMILES notation for 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide?

The canonical SMILES for 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide is CC1(C)c2ccccc2P(=O)(c2ccccc2)c2cc3c(cc21)sc1ccc(-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)cc13.

What is the InChIKey of 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide?

The InChIKey is GQNPWPUPLVZYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N3OPS/c1-42(2)33-20-12-13-21-35(33)47(46,30-18-10-5-11-19-30)36-25-32-31-24-29(22-23-37(31)48-38(32)26-34(36)42)41-44-39(27-14-6-3-7-15-27)43-40(45-41)28-16-8-4-9-17-28/h3-26H,1-2H3.

What are the key properties of 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide?

6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide has a molecular weight of 655.76 g/mol, XLogP of 9.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-21-phenyl-10-thia-21λ5-phosphapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene 21-oxide is sourced from PubChem (CID 153292089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).