14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl-phenyl-quinolin-3-ylphosphane

C34H22N3P — CID 134336941

About 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl-phenyl-quinolin-3-ylphosphane

14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl-phenyl-quinolin-3-ylphosphane (PubChem CID 134336941) has the molecular formula C34H22N3P and a molecular weight of 503.55 g/mol. Its IUPAC name is 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl-phenyl-quinolin-3-ylphosphane.

Molecular Properties

• Compound Name: 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl-phenyl-quinolin-3-ylphosphane
• PubChem CID: 134336941
• Molecular Formula: C34H22N3P
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.16
• IUPAC Name: 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl-phenyl-quinolin-3-ylphosphane
• SMILES: c1ccc(P(c2cnc3ccccc3c2)c2ccc3nc4c5ccccc5c5ccccc5n4c3c2)cc1
• InChI: InChI=1S/C34H22N3P/c1-2-11-24(12-3-1)38(26-20-23-10-4-8-16-30(23)35-22-26)25-18-19-31-33(21-25)37-32-17-9-7-14-28(32)27-13-5-6-15-29(27)34(37)36-31/h1-22H
• InChIKey: GZAOWFPEBBYRNK-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	7.10
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 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl-phenyl-quinolin-3-ylphosphane?

The IUPAC name of 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl-phenyl-quinolin-3-ylphosphane (CID 134336941) is 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl-phenyl-quinolin-3-ylphosphane.

What is the SMILES notation for 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl-phenyl-quinolin-3-ylphosphane?

The canonical SMILES for 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl-phenyl-quinolin-3-ylphosphane is c1ccc(P(c2cnc3ccccc3c2)c2ccc3nc4c5ccccc5c5ccccc5n4c3c2)cc1.

What is the InChIKey of 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl-phenyl-quinolin-3-ylphosphane?

The InChIKey is GZAOWFPEBBYRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N3P/c1-2-11-24(12-3-1)38(26-20-23-10-4-8-16-30(23)35-22-26)25-18-19-31-33(21-25)37-32-17-9-7-14-28(32)27-13-5-6-15-29(27)34(37)36-31/h1-22H.

What are the key properties of 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl-phenyl-quinolin-3-ylphosphane?

14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl-phenyl-quinolin-3-ylphosphane has a molecular weight of 503.55 g/mol, XLogP of 7.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl-phenyl-quinolin-3-ylphosphane is sourced from PubChem (CID 134336941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).