[18-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-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-decaen-6-yl]-diphenyl-selanylidene-λ5-phosphane

C49H32N4OP2Se — CID 154586452

About [18-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-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-decaen-6-yl]-diphenyl-selanylidene-λ5-phosphane

[18-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-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-decaen-6-yl]-diphenyl-selanylidene-λ5-phosphane (PubChem CID 154586452) has the molecular formula C49H32N4OP2Se and a molecular weight of 833.73 g/mol. Its IUPAC name is [18-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-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-decaen-6-yl]-diphenyl-selanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: [18-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-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-decaen-6-yl]-diphenyl-selanylidene-λ5-phosphane
• PubChem CID: 154586452
• Molecular Formula: C49H32N4OP2Se
• Molecular Weight: 833.73 g/mol
• Exact Mass: 834.12
• IUPAC Name: [18-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-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-decaen-6-yl]-diphenyl-selanylidene-λ5-phosphane
• SMILES: O=P(c1ccc2ccccc2c1)(c1ccc2c(c1)nc1c3cccc(P(=[Se])(c4ccccc4)c4ccccc4)c3c3ccccc3n21)c1ncc2ccccc2n1
• InChI: InChI=1S/C49H32N4OP2Se/c54-55(38-27-26-33-14-7-8-15-34(33)30-38,49-50-32-35-16-9-11-23-42(35)52-49)39-28-29-45-43(31-39)51-48-41-22-13-25-46(47(41)40-21-10-12-24-44(40)53(45)48)56(57,36-17-3-1-4-18-36)37-19-5-2-6-20-37/h1-32H
• InChIKey: NAPVGAKMIPBGTH-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 60.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.73
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [18-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-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-decaen-6-yl]-diphenyl-selanylidene-λ5-phosphane?

The IUPAC name of [18-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-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-decaen-6-yl]-diphenyl-selanylidene-λ5-phosphane (CID 154586452) is [18-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-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-decaen-6-yl]-diphenyl-selanylidene-λ5-phosphane.

What is the SMILES notation for [18-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-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-decaen-6-yl]-diphenyl-selanylidene-λ5-phosphane?

The canonical SMILES for [18-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-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-decaen-6-yl]-diphenyl-selanylidene-λ5-phosphane is O=P(c1ccc2ccccc2c1)(c1ccc2c(c1)nc1c3cccc(P(=[Se])(c4ccccc4)c4ccccc4)c3c3ccccc3n21)c1ncc2ccccc2n1.

What is the InChIKey of [18-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-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-decaen-6-yl]-diphenyl-selanylidene-λ5-phosphane?

The InChIKey is NAPVGAKMIPBGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N4OP2Se/c54-55(38-27-26-33-14-7-8-15-34(33)30-38,49-50-32-35-16-9-11-23-42(35)52-49)39-28-29-45-43(31-39)51-48-41-22-13-25-46(47(41)40-21-10-12-24-44(40)53(45)48)56(57,36-17-3-1-4-18-36)37-19-5-2-6-20-37/h1-32H.

What are the key properties of [18-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-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-decaen-6-yl]-diphenyl-selanylidene-λ5-phosphane?

[18-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-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-decaen-6-yl]-diphenyl-selanylidene-λ5-phosphane has a molecular weight of 833.73 g/mol, XLogP of 8.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [18-[naphthalen-2-yl(quinazolin-2-yl)phosphoryl]-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-decaen-6-yl]-diphenyl-selanylidene-λ5-phosphane is sourced from PubChem (CID 154586452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).