4,8,14,18-tetraphenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C42H29NP2 — CID 139429115

About 4,8,14,18-tetraphenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

4,8,14,18-tetraphenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 139429115) has the molecular formula C42H29NP2 and a molecular weight of 609.65 g/mol. Its IUPAC name is 4,8,14,18-tetraphenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4,8,14,18-tetraphenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 139429115
• Molecular Formula: C42H29NP2
• Molecular Weight: 609.65 g/mol
• Exact Mass: 609.18
• IUPAC Name: 4,8,14,18-tetraphenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: c1ccc(-c2ccc3c(c2)N2c4cc(-c5ccccc5)ccc4P(c4ccccc4)c4cccc(c42)P3c2ccccc2)cc1
• InChI: InChI=1S/C42H29NP2/c1-5-14-30(15-6-1)32-24-26-38-36(28-32)43-37-29-33(31-16-7-2-8-17-31)25-27-39(37)45(35-20-11-4-12-21-35)41-23-13-22-40(42(41)43)44(38)34-18-9-3-10-19-34/h1-29H
• InChIKey: XVCRPFLDTDNXOJ-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.65
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,8,14,18-tetraphenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 4,8,14,18-tetraphenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 139429115) is 4,8,14,18-tetraphenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 4,8,14,18-tetraphenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 4,8,14,18-tetraphenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is c1ccc(-c2ccc3c(c2)N2c4cc(-c5ccccc5)ccc4P(c4ccccc4)c4cccc(c42)P3c2ccccc2)cc1.

What is the InChIKey of 4,8,14,18-tetraphenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is XVCRPFLDTDNXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29NP2/c1-5-14-30(15-6-1)32-24-26-38-36(28-32)43-37-29-33(31-16-7-2-8-17-31)25-27-39(37)45(35-20-11-4-12-21-35)41-23-13-22-40(42(41)43)44(38)34-18-9-3-10-19-34/h1-29H.

What are the key properties of 4,8,14,18-tetraphenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

4,8,14,18-tetraphenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 609.65 g/mol, XLogP of 8.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8,14,18-tetraphenyl-1-aza-8,14-diphosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 139429115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).