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-16-yl-phenyl-quinazolin-7-yl-sulfanylidene-λ5-phosphane

C33H21N4PS — CID 134342001

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-16-yl-phenyl-quinazolin-7-yl-sulfanylidene-λ5-phosphane

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-16-yl-phenyl-quinazolin-7-yl-sulfanylidene-λ5-phosphane (PubChem CID 134342001) has the molecular formula C33H21N4PS and a molecular weight of 536.60 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-16-yl-phenyl-quinazolin-7-yl-sulfanylidene-λ5-phosphane.

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-16-yl-phenyl-quinazolin-7-yl-sulfanylidene-λ5-phosphane
• PubChem CID: 134342001
• Molecular Formula: C33H21N4PS
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.12
• 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-16-yl-phenyl-quinazolin-7-yl-sulfanylidene-λ5-phosphane
• SMILES: S=P(c1ccccc1)(c1ccc2cncnc2c1)c1cccc2nc3c4ccccc4c4ccccc4n3c12
• InChI: InChI=1S/C33H21N4PS/c39-38(23-9-2-1-3-10-23,24-18-17-22-20-34-21-35-29(22)19-24)31-16-8-14-28-32(31)37-30-15-7-6-12-26(30)25-11-4-5-13-27(25)33(37)36-28/h1-21H
• InChIKey: AZNWFMGBUJSNJE-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 43.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-16-yl-phenyl-quinazolin-7-yl-sulfanylidene-λ5-phosphane?

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-16-yl-phenyl-quinazolin-7-yl-sulfanylidene-λ5-phosphane (CID 134342001) 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-16-yl-phenyl-quinazolin-7-yl-sulfanylidene-λ5-phosphane.

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-16-yl-phenyl-quinazolin-7-yl-sulfanylidene-λ5-phosphane?

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-16-yl-phenyl-quinazolin-7-yl-sulfanylidene-λ5-phosphane is S=P(c1ccccc1)(c1ccc2cncnc2c1)c1cccc2nc3c4ccccc4c4ccccc4n3c12.

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-16-yl-phenyl-quinazolin-7-yl-sulfanylidene-λ5-phosphane?

The InChIKey is AZNWFMGBUJSNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N4PS/c39-38(23-9-2-1-3-10-23,24-18-17-22-20-34-21-35-29(22)19-24)31-16-8-14-28-32(31)37-30-15-7-6-12-26(30)25-11-4-5-13-27(25)33(37)36-28/h1-21H.

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-16-yl-phenyl-quinazolin-7-yl-sulfanylidene-λ5-phosphane?

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-16-yl-phenyl-quinazolin-7-yl-sulfanylidene-λ5-phosphane has a molecular weight of 536.60 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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-16-yl-phenyl-quinazolin-7-yl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 134342001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).