diphenyl-(21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl)-sulfanylidene-λ5-phosphane

C39H26NPS — CID 129265791

About diphenyl-(21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl)-sulfanylidene-λ5-phosphane

diphenyl-(21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl)-sulfanylidene-λ5-phosphane (PubChem CID 129265791) has the molecular formula C39H26NPS and a molecular weight of 571.69 g/mol. Its IUPAC name is diphenyl-(21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl)-sulfanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: diphenyl-(21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl)-sulfanylidene-λ5-phosphane
• PubChem CID: 129265791
• Molecular Formula: C39H26NPS
• Molecular Weight: 571.69 g/mol
• Exact Mass: 571.15
• IUPAC Name: diphenyl-(21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl)-sulfanylidene-λ5-phosphane
• SMILES: S=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)c(-c1ccccc1)nc1c3ccccc3c3ccccc3c21
• InChI: InChI=1S/C39H26NPS/c42-41(28-16-6-2-7-17-28,29-18-8-3-9-19-29)30-24-25-34-36(26-30)38(27-14-4-1-5-15-27)40-39-35-23-13-11-21-32(35)31-20-10-12-22-33(31)37(34)39/h1-26H
• InChIKey: CKOJLAGWKOYRLS-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.69
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 diphenyl-(21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl)-sulfanylidene-λ5-phosphane?

The IUPAC name of diphenyl-(21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl)-sulfanylidene-λ5-phosphane (CID 129265791) is diphenyl-(21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl)-sulfanylidene-λ5-phosphane.

What is the SMILES notation for diphenyl-(21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl)-sulfanylidene-λ5-phosphane?

The canonical SMILES for diphenyl-(21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl)-sulfanylidene-λ5-phosphane is S=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)c(-c1ccccc1)nc1c3ccccc3c3ccccc3c21.

What is the InChIKey of diphenyl-(21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl)-sulfanylidene-λ5-phosphane?

The InChIKey is CKOJLAGWKOYRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26NPS/c42-41(28-16-6-2-7-17-28,29-18-8-3-9-19-29)30-24-25-34-36(26-30)38(27-14-4-1-5-15-27)40-39-35-23-13-11-21-32(35)31-20-10-12-22-33(31)37(34)39/h1-26H.

What are the key properties of diphenyl-(21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl)-sulfanylidene-λ5-phosphane?

diphenyl-(21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl)-sulfanylidene-λ5-phosphane has a molecular weight of 571.69 g/mol, XLogP of 9.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl-(21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl)-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 129265791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).