5,11-dichloro-14,22-diphenyl-1-sulfanylidene-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

C30H17Cl2N2OPS — CID 134317254

About 5,11-dichloro-14,22-diphenyl-1-sulfanylidene-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

5,11-dichloro-14,22-diphenyl-1-sulfanylidene-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 134317254) has the molecular formula C30H17Cl2N2OPS and a molecular weight of 555.43 g/mol. Its IUPAC name is 5,11-dichloro-14,22-diphenyl-1-sulfanylidene-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 5,11-dichloro-14,22-diphenyl-1-sulfanylidene-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 134317254
• Molecular Formula: C30H17Cl2N2OPS
• Molecular Weight: 555.43 g/mol
• Exact Mass: 554.02
• IUPAC Name: 5,11-dichloro-14,22-diphenyl-1-sulfanylidene-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: S=P12c3c4cc(Cl)cc3N(c3ccccc3)c3cccc(c31)N(c1ccccc1)c1cc(Cl)cc(c12)O4
• InChI: InChI=1S/C30H17Cl2N2OPS/c31-18-14-24-29-26(16-18)35-27-17-19(32)15-25-30(27)36(29,37)28-22(33(24)20-8-3-1-4-9-20)12-7-13-23(28)34(25)21-10-5-2-6-11-21/h1-17H
• InChIKey: XYLIWCCELPXIKB-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 15.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.43
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,11-dichloro-14,22-diphenyl-1-sulfanylidene-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 5,11-dichloro-14,22-diphenyl-1-sulfanylidene-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 134317254) is 5,11-dichloro-14,22-diphenyl-1-sulfanylidene-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 5,11-dichloro-14,22-diphenyl-1-sulfanylidene-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 5,11-dichloro-14,22-diphenyl-1-sulfanylidene-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is S=P12c3c4cc(Cl)cc3N(c3ccccc3)c3cccc(c31)N(c1ccccc1)c1cc(Cl)cc(c12)O4.

What is the InChIKey of 5,11-dichloro-14,22-diphenyl-1-sulfanylidene-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is XYLIWCCELPXIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17Cl2N2OPS/c31-18-14-24-29-26(16-18)35-27-17-19(32)15-25-30(27)36(29,37)28-22(33(24)20-8-3-1-4-9-20)12-7-13-23(28)34(25)21-10-5-2-6-11-21/h1-17H.

What are the key properties of 5,11-dichloro-14,22-diphenyl-1-sulfanylidene-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

5,11-dichloro-14,22-diphenyl-1-sulfanylidene-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 555.43 g/mol, XLogP of 8.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11-dichloro-14,22-diphenyl-1-sulfanylidene-8-oxa-14,22-diaza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 134317254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).