[4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane

C38H25N2PS — CID 129303468

About [4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane

[4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane (PubChem CID 129303468) has the molecular formula C38H25N2PS and a molecular weight of 572.67 g/mol. Its IUPAC name is [4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: [4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane
• PubChem CID: 129303468
• Molecular Formula: C38H25N2PS
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.15
• IUPAC Name: [4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane
• SMILES: S=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc3ccccc3c3c4cccnc4c4ccccc4c23)cc1
• InChI: InChI=1S/C38H25N2PS/c42-41(27-12-3-1-4-13-27,28-14-5-2-6-15-28)29-23-21-26(22-24-29)37-36-30-16-7-8-17-31(30)38-33(19-11-25-39-38)35(36)32-18-9-10-20-34(32)40-37/h1-25H
• InChIKey: LOOPFTFPLAZWOV-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 [4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane?

The IUPAC name of [4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane (CID 129303468) is [4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane.

What is the SMILES notation for [4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane?

The canonical SMILES for [4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane is S=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc3ccccc3c3c4cccnc4c4ccccc4c23)cc1.

What is the InChIKey of [4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane?

The InChIKey is LOOPFTFPLAZWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N2PS/c42-41(27-12-3-1-4-13-27,28-14-5-2-6-15-28)29-23-21-26(22-24-29)37-36-30-16-7-8-17-31(30)38-33(19-11-25-39-38)35(36)32-18-9-10-20-34(32)40-37/h1-25H.

What are the key properties of [4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane?

[4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane has a molecular weight of 572.67 g/mol, XLogP of 8.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 129303468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).