6,17-bis(diphenylphosphoryl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene

C43H30N2O2P2 — CID 134336465

About 6,17-bis(diphenylphosphoryl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene

6,17-bis(diphenylphosphoryl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene (PubChem CID 134336465) has the molecular formula C43H30N2O2P2 and a molecular weight of 668.67 g/mol. Its IUPAC name is 6,17-bis(diphenylphosphoryl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 6,17-bis(diphenylphosphoryl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
• PubChem CID: 134336465
• Molecular Formula: C43H30N2O2P2
• Molecular Weight: 668.67 g/mol
• Exact Mass: 668.18
• IUPAC Name: 6,17-bis(diphenylphosphoryl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc2nc3c4cccc(P(=O)(c5ccccc5)c5ccccc5)c4c4ccccc4n3c2c1
• InChI: InChI=1S/C43H30N2O2P2/c46-48(31-16-5-1-6-17-31,32-18-7-2-8-19-32)35-28-29-38-40(30-35)45-39-26-14-13-24-36(39)42-37(43(45)44-38)25-15-27-41(42)49(47,33-20-9-3-10-21-33)34-22-11-4-12-23-34/h1-30H
• InChIKey: FBCJKENHJYJDIT-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 51.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.67
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 6,17-bis(diphenylphosphoryl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?

The IUPAC name of 6,17-bis(diphenylphosphoryl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene (CID 134336465) is 6,17-bis(diphenylphosphoryl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene.

What is the SMILES notation for 6,17-bis(diphenylphosphoryl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?

The canonical SMILES for 6,17-bis(diphenylphosphoryl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene is O=P(c1ccccc1)(c1ccccc1)c1ccc2nc3c4cccc(P(=O)(c5ccccc5)c5ccccc5)c4c4ccccc4n3c2c1.

What is the InChIKey of 6,17-bis(diphenylphosphoryl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?

The InChIKey is FBCJKENHJYJDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N2O2P2/c46-48(31-16-5-1-6-17-31,32-18-7-2-8-19-32)35-28-29-38-40(30-35)45-39-26-14-13-24-36(39)42-37(43(45)44-38)25-15-27-41(42)49(47,33-20-9-3-10-21-33)34-22-11-4-12-23-34/h1-30H.

What are the key properties of 6,17-bis(diphenylphosphoryl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?

6,17-bis(diphenylphosphoryl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene has a molecular weight of 668.67 g/mol, XLogP of 8.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,17-bis(diphenylphosphoryl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 134336465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).