1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 10-oxide

C23H25NOPS+ — CID 170419862

IUPAC1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 10-oxide
SMILESCC(C)c1ccc2c([n+]1-c1ccccc1)P(=O)(C(C)C)c1ccccc1S2
InChIInChI=1S/C23H25NOPS/c1-16(2)19-14-15-22-23(24(19)18-10-6-5-7-11-18)26(25,17(3)4)20-12-8-9-13-21(20)27-22/h5-17H,1-4H3/q+1
InChIKeyHBGOPAAHFPTEJV-UHFFFAOYSA-N
MW394.50 g/mol
LogP5.27
Rot. Bonds3

About 1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 10-oxide

1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 10-oxide (PubChem CID 170419862) has the molecular formula C23H25NOPS+ and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 10-oxide.

Molecular Properties

Compound Name1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 10-oxide
PubChem CID170419862
Molecular FormulaC23H25NOPS+
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 10-oxide
SMILESCC(C)c1ccc2c([n+]1-c1ccccc1)P(=O)(C(C)C)c1ccccc1S2
InChIInChI=1S/C23H25NOPS/c1-16(2)19-14-15-22-23(24(19)18-10-6-5-7-11-18)26(25,17(3)4)20-12-8-9-13-21(20)27-22/h5-17H,1-4H3/q+1
InChIKeyHBGOPAAHFPTEJV-UHFFFAOYSA-N
XLogP5.27
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 10-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 10-oxide?
The IUPAC name of 1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 10-oxide (CID 170419862) is 1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 10-oxide.
What is the SMILES notation for 1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 10-oxide?
The canonical SMILES for 1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 10-oxide is CC(C)c1ccc2c([n+]1-c1ccccc1)P(=O)(C(C)C)c1ccccc1S2.
What is the InChIKey of 1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 10-oxide?
The InChIKey is HBGOPAAHFPTEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NOPS/c1-16(2)19-14-15-22-23(24(19)18-10-6-5-7-11-18)26(25,17(3)4)20-12-8-9-13-21(20)27-22/h5-17H,1-4H3/q+1.
What are the key properties of 1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 10-oxide?
1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 10-oxide has a molecular weight of 394.50 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 10-oxide is sourced from PubChem (CID 170419862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).