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

C24H14NO2PS — CID 134317308

IUPAC22-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=P12c3c4cccc3Oc3cccc(c31)N(c1ccccc1)c1cccc(c12)O4
InChIInChI=1S/C24H14NO2PS/c29-28-22-16-9-4-11-18(22)26-20-13-6-14-21(24(20)28)27-19-12-5-10-17(23(19)28)25(16)15-7-2-1-3-8-15/h1-14H
InChIKeyCVJSYAULZXZRHD-UHFFFAOYSA-N
MW411.42 g/mol
LogP5.44
Rot. Bonds1

About 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

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 134317308) has the molecular formula C24H14NO2PS and a molecular weight of 411.42 g/mol. Its IUPAC name is 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 Name22-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 CID134317308
Molecular FormulaC24H14NO2PS
Molecular Weight411.42 g/mol
Exact Mass411.05
IUPAC Name22-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=P12c3c4cccc3Oc3cccc(c31)N(c1ccccc1)c1cccc(c12)O4
InChIInChI=1S/C24H14NO2PS/c29-28-22-16-9-4-11-18(22)26-20-13-6-14-21(24(20)28)27-19-12-5-10-17(23(19)28)25(16)15-7-2-1-3-8-15/h1-14H
InChIKeyCVJSYAULZXZRHD-UHFFFAOYSA-N
XLogP5.44
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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 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 134317308) is 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 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 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=P12c3c4cccc3Oc3cccc(c31)N(c1ccccc1)c1cccc(c12)O4.
What is the InChIKey of 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 CVJSYAULZXZRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14NO2PS/c29-28-22-16-9-4-11-18(22)26-20-13-6-14-21(24(20)28)27-19-12-5-10-17(23(19)28)25(16)15-7-2-1-3-8-15/h1-14H.
What are the key properties of 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?
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 411.42 g/mol, XLogP of 5.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 134317308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).