8,14-bis(3,5-dimethylphenyl)-5,11,17-trimethyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide

C37H35NO2P2 — CID 139429015

About 8,14-bis(3,5-dimethylphenyl)-5,11,17-trimethyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide

8,14-bis(3,5-dimethylphenyl)-5,11,17-trimethyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide (PubChem CID 139429015) has the molecular formula C37H35NO2P2 and a molecular weight of 587.64 g/mol. Its IUPAC name is 8,14-bis(3,5-dimethylphenyl)-5,11,17-trimethyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide.

Molecular Properties

• Compound Name: 8,14-bis(3,5-dimethylphenyl)-5,11,17-trimethyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide
• PubChem CID: 139429015
• Molecular Formula: C37H35NO2P2
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.21
• IUPAC Name: 8,14-bis(3,5-dimethylphenyl)-5,11,17-trimethyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide
• SMILES: Cc1cc(C)cc(P2(=O)c3cc(C)ccc3N3c4ccc(C)cc4P(=O)(c4cc(C)cc(C)c4)c4cc(C)cc2c43)c1
• InChI: InChI=1S/C37H35NO2P2/c1-22-8-10-31-33(18-22)41(39,29-14-24(3)12-25(4)15-29)35-20-28(7)21-36-37(35)38(31)32-11-9-23(2)19-34(32)42(36,40)30-16-26(5)13-27(6)17-30/h8-21H,1-7H3
• InChIKey: UUYUJTMGWZLAGK-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(3,5-dimethylphenyl)-5,11,17-trimethyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide?

The IUPAC name of 8,14-bis(3,5-dimethylphenyl)-5,11,17-trimethyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide (CID 139429015) is 8,14-bis(3,5-dimethylphenyl)-5,11,17-trimethyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide.

What is the SMILES notation for 8,14-bis(3,5-dimethylphenyl)-5,11,17-trimethyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide?

The canonical SMILES for 8,14-bis(3,5-dimethylphenyl)-5,11,17-trimethyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide is Cc1cc(C)cc(P2(=O)c3cc(C)ccc3N3c4ccc(C)cc4P(=O)(c4cc(C)cc(C)c4)c4cc(C)cc2c43)c1.

What is the InChIKey of 8,14-bis(3,5-dimethylphenyl)-5,11,17-trimethyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide?

The InChIKey is UUYUJTMGWZLAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35NO2P2/c1-22-8-10-31-33(18-22)41(39,29-14-24(3)12-25(4)15-29)35-20-28(7)21-36-37(35)38(31)32-11-9-23(2)19-34(32)42(36,40)30-16-26(5)13-27(6)17-30/h8-21H,1-7H3.

What are the key properties of 8,14-bis(3,5-dimethylphenyl)-5,11,17-trimethyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide?

8,14-bis(3,5-dimethylphenyl)-5,11,17-trimethyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide has a molecular weight of 587.64 g/mol, XLogP of 7.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(3,5-dimethylphenyl)-5,11,17-trimethyl-1-aza-8λ5,14λ5-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 8,14-dioxide is sourced from PubChem (CID 139429015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).