4-dinaphthalen-1-ylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C39H25N2OP — CID 134309369

About 4-dinaphthalen-1-ylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

4-dinaphthalen-1-ylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 134309369) has the molecular formula C39H25N2OP and a molecular weight of 568.62 g/mol. Its IUPAC name is 4-dinaphthalen-1-ylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 4-dinaphthalen-1-ylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• PubChem CID: 134309369
• Molecular Formula: C39H25N2OP
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.17
• IUPAC Name: 4-dinaphthalen-1-ylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• SMILES: O=P(c1ccc2c3ccccc3n3c4ccccc4nc3c2c1)(c1cccc2ccccc12)c1cccc2ccccc12
• InChI: InChI=1S/C39H25N2OP/c42-43(37-21-9-13-26-11-1-3-15-29(26)37,38-22-10-14-27-12-2-4-16-30(27)38)28-23-24-31-32-17-5-7-19-35(32)41-36-20-8-6-18-34(36)40-39(41)33(31)25-28/h1-25H
• InChIKey: SYQQCSQDRQPOPW-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 34.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 4-dinaphthalen-1-ylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The IUPAC name of 4-dinaphthalen-1-ylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 134309369) is 4-dinaphthalen-1-ylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

What is the SMILES notation for 4-dinaphthalen-1-ylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The canonical SMILES for 4-dinaphthalen-1-ylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is O=P(c1ccc2c3ccccc3n3c4ccccc4nc3c2c1)(c1cccc2ccccc12)c1cccc2ccccc12.

What is the InChIKey of 4-dinaphthalen-1-ylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The InChIKey is SYQQCSQDRQPOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N2OP/c42-43(37-21-9-13-26-11-1-3-15-29(26)37,38-22-10-14-27-12-2-4-16-30(27)38)28-23-24-31-32-17-5-7-19-35(32)41-36-20-8-6-18-34(36)40-39(41)33(31)25-28/h1-25H.

What are the key properties of 4-dinaphthalen-1-ylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

4-dinaphthalen-1-ylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 568.62 g/mol, XLogP of 8.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dinaphthalen-1-ylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 134309369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).