5,17-dichloro-22-phenyl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

C24H12Cl2NO2PS — CID 134317330

IUPAC5,17-dichloro-22-phenyl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESS=P12c3c4cccc3Oc3cc(Cl)cc(c31)N(c1ccccc1)c1cc(Cl)cc(c12)O4
InChIInChI=1S/C24H12Cl2NO2PS/c25-13-9-16-22-20(11-13)28-18-7-4-8-19-24(18)30(22,31)23-17(10-14(26)12-21(23)29-19)27(16)15-5-2-1-3-6-15/h1-12H
InChIKeyHTEUHHUGZZLASR-UHFFFAOYSA-N
MW480.31 g/mol
LogP6.74
Rot. Bonds1

About 5,17-dichloro-22-phenyl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

5,17-dichloro-22-phenyl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 134317330) has the molecular formula C24H12Cl2NO2PS and a molecular weight of 480.31 g/mol. Its IUPAC name is 5,17-dichloro-22-phenyl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name5,17-dichloro-22-phenyl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
PubChem CID134317330
Molecular FormulaC24H12Cl2NO2PS
Molecular Weight480.31 g/mol
Exact Mass478.97
IUPAC Name5,17-dichloro-22-phenyl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESS=P12c3c4cccc3Oc3cc(Cl)cc(c31)N(c1ccccc1)c1cc(Cl)cc(c12)O4
InChIInChI=1S/C24H12Cl2NO2PS/c25-13-9-16-22-20(11-13)28-18-7-4-8-19-24(18)30(22,31)23-17(10-14(26)12-21(23)29-19)27(16)15-5-2-1-3-6-15/h1-12H
InChIKeyHTEUHHUGZZLASR-UHFFFAOYSA-N
XLogP6.74
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.31
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,17-dichloro-22-phenyl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,17-dichloro-22-phenyl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The IUPAC name of 5,17-dichloro-22-phenyl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 134317330) is 5,17-dichloro-22-phenyl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.
What is the SMILES notation for 5,17-dichloro-22-phenyl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The canonical SMILES for 5,17-dichloro-22-phenyl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is S=P12c3c4cccc3Oc3cc(Cl)cc(c31)N(c1ccccc1)c1cc(Cl)cc(c12)O4.
What is the InChIKey of 5,17-dichloro-22-phenyl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The InChIKey is HTEUHHUGZZLASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12Cl2NO2PS/c25-13-9-16-22-20(11-13)28-18-7-4-8-19-24(18)30(22,31)23-17(10-14(26)12-21(23)29-19)27(16)15-5-2-1-3-6-15/h1-12H.
What are the key properties of 5,17-dichloro-22-phenyl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
5,17-dichloro-22-phenyl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 480.31 g/mol, XLogP of 6.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-dichloro-22-phenyl-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 134317330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).