phenanthren-2-yl-phenyl-selanylidene-(4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-6-yl)-λ5-phosphane

C38H24N3PSe — CID 154586435

About phenanthren-2-yl-phenyl-selanylidene-(4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-6-yl)-λ5-phosphane

phenanthren-2-yl-phenyl-selanylidene-(4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-6-yl)-λ5-phosphane (PubChem CID 154586435) has the molecular formula C38H24N3PSe and a molecular weight of 632.57 g/mol. Its IUPAC name is phenanthren-2-yl-phenyl-selanylidene-(4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-6-yl)-λ5-phosphane.

Molecular Properties

• Compound Name: phenanthren-2-yl-phenyl-selanylidene-(4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-6-yl)-λ5-phosphane
• PubChem CID: 154586435
• Molecular Formula: C38H24N3PSe
• Molecular Weight: 632.57 g/mol
• Exact Mass: 633.09
• IUPAC Name: phenanthren-2-yl-phenyl-selanylidene-(4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-6-yl)-λ5-phosphane
• SMILES: [Se]=P(c1ccccc1)(c1ccc2c(ccc3ccccc32)c1)c1cncc2c1c1ccccc1n1c3ccccc3nc21
• InChI: InChI=1S/C38H24N3PSe/c43-42(27-11-2-1-3-12-27,28-20-21-30-26(22-28)19-18-25-10-4-5-13-29(25)30)36-24-39-23-32-37(36)31-14-6-8-16-34(31)41-35-17-9-7-15-33(35)40-38(32)41/h1-24H
• InChIKey: IHCZHVVZKHQVAG-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.57
LogP ≤ 5	7.87
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 phenanthren-2-yl-phenyl-selanylidene-(4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-6-yl)-λ5-phosphane?

The IUPAC name of phenanthren-2-yl-phenyl-selanylidene-(4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-6-yl)-λ5-phosphane (CID 154586435) is phenanthren-2-yl-phenyl-selanylidene-(4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-6-yl)-λ5-phosphane.

What is the SMILES notation for phenanthren-2-yl-phenyl-selanylidene-(4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-6-yl)-λ5-phosphane?

The canonical SMILES for phenanthren-2-yl-phenyl-selanylidene-(4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-6-yl)-λ5-phosphane is [Se]=P(c1ccccc1)(c1ccc2c(ccc3ccccc32)c1)c1cncc2c1c1ccccc1n1c3ccccc3nc21.

What is the InChIKey of phenanthren-2-yl-phenyl-selanylidene-(4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-6-yl)-λ5-phosphane?

The InChIKey is IHCZHVVZKHQVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N3PSe/c43-42(27-11-2-1-3-12-27,28-20-21-30-26(22-28)19-18-25-10-4-5-13-29(25)30)36-24-39-23-32-37(36)31-14-6-8-16-34(31)41-35-17-9-7-15-33(35)40-38(32)41/h1-24H.

What are the key properties of phenanthren-2-yl-phenyl-selanylidene-(4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-6-yl)-λ5-phosphane?

phenanthren-2-yl-phenyl-selanylidene-(4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-6-yl)-λ5-phosphane has a molecular weight of 632.57 g/mol, XLogP of 7.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for phenanthren-2-yl-phenyl-selanylidene-(4,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-6-yl)-λ5-phosphane is sourced from PubChem (CID 154586435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).