diphenyl-(11-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-17-yl)-selanylidene-λ5-phosphane

C36H24N3PSe — CID 154586300

About diphenyl-(11-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-17-yl)-selanylidene-λ5-phosphane

diphenyl-(11-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-17-yl)-selanylidene-λ5-phosphane (PubChem CID 154586300) has the molecular formula C36H24N3PSe and a molecular weight of 608.54 g/mol. Its IUPAC name is diphenyl-(11-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-17-yl)-selanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: diphenyl-(11-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-17-yl)-selanylidene-λ5-phosphane
• PubChem CID: 154586300
• Molecular Formula: C36H24N3PSe
• Molecular Weight: 608.54 g/mol
• Exact Mass: 609.09
• IUPAC Name: diphenyl-(11-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-17-yl)-selanylidene-λ5-phosphane
• SMILES: [Se]=P(c1ccccc1)(c1ccccc1)c1ccc2nc3c4cccnc4c4ccc(-c5ccccc5)cc4n3c2c1
• InChI: InChI=1S/C36H24N3PSe/c41-40(27-13-6-2-7-14-27,28-15-8-3-9-16-28)29-19-21-32-34(24-29)39-33-23-26(25-11-4-1-5-12-25)18-20-30(33)35-31(36(39)38-32)17-10-22-37-35/h1-24H
• InChIKey: MXHIHIFOCHVYQH-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.54
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 diphenyl-(11-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-17-yl)-selanylidene-λ5-phosphane?

The IUPAC name of diphenyl-(11-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-17-yl)-selanylidene-λ5-phosphane (CID 154586300) is diphenyl-(11-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-17-yl)-selanylidene-λ5-phosphane.

What is the SMILES notation for diphenyl-(11-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-17-yl)-selanylidene-λ5-phosphane?

The canonical SMILES for diphenyl-(11-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-17-yl)-selanylidene-λ5-phosphane is [Se]=P(c1ccccc1)(c1ccccc1)c1ccc2nc3c4cccnc4c4ccc(-c5ccccc5)cc4n3c2c1.

What is the InChIKey of diphenyl-(11-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-17-yl)-selanylidene-λ5-phosphane?

The InChIKey is MXHIHIFOCHVYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N3PSe/c41-40(27-13-6-2-7-14-27,28-15-8-3-9-16-28)29-19-21-32-34(24-29)39-33-23-26(25-11-4-1-5-12-25)18-20-30(33)35-31(36(39)38-32)17-10-22-37-35/h1-24H.

What are the key properties of diphenyl-(11-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-17-yl)-selanylidene-λ5-phosphane?

diphenyl-(11-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-17-yl)-selanylidene-λ5-phosphane has a molecular weight of 608.54 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl-(11-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-17-yl)-selanylidene-λ5-phosphane is sourced from PubChem (CID 154586300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).