3,10-diphenyl-2H-benzo[g][1,3]benzothiazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzothiazin-3-ium

C43H34N2S2+2 — CID 91499186

IUPAC3,10-diphenyl-2H-benzo[g][1,3]benzothiazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzothiazin-3-ium
SMILESC1=[N+](c2ccccc2)CSc2c1cc1ccccc1c2-c1ccccc1.Cc1c2c(cc3ccccc13)C=[N+](c1ccccc1)CS2
InChIInChI=1S/C24H18NS.C19H16NS/c1-3-9-18(10-4-1)23-22-14-8-7-11-19(22)15-20-16-25(17-26-24(20)23)21-12-5-2-6-13-21;1-14-18-10-6-5-7-15(18)11-16-12-20(13-21-19(14)16)17-8-3-2-4-9-17/h1-16H,17H2;2-12H,13H2,1H3/q2*+1
InChIKeyBFIZRRFDXLFKIS-UHFFFAOYSA-N
MW642.89 g/mol
LogP11.31
Rot. Bonds3

About 3,10-diphenyl-2H-benzo[g][1,3]benzothiazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzothiazin-3-ium

3,10-diphenyl-2H-benzo[g][1,3]benzothiazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzothiazin-3-ium (PubChem CID 91499186) has the molecular formula C43H34N2S2+2 and a molecular weight of 642.89 g/mol. Its IUPAC name is 3,10-diphenyl-2H-benzo[g][1,3]benzothiazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzothiazin-3-ium.

Molecular Properties

Compound Name3,10-diphenyl-2H-benzo[g][1,3]benzothiazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzothiazin-3-ium
PubChem CID91499186
Molecular FormulaC43H34N2S2+2
Molecular Weight642.89 g/mol
Exact Mass642.22
IUPAC Name3,10-diphenyl-2H-benzo[g][1,3]benzothiazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzothiazin-3-ium
SMILESC1=[N+](c2ccccc2)CSc2c1cc1ccccc1c2-c1ccccc1.Cc1c2c(cc3ccccc13)C=[N+](c1ccccc1)CS2
InChIInChI=1S/C24H18NS.C19H16NS/c1-3-9-18(10-4-1)23-22-14-8-7-11-19(22)15-20-16-25(17-26-24(20)23)21-12-5-2-6-13-21;1-14-18-10-6-5-7-15(18)11-16-12-20(13-21-19(14)16)17-8-3-2-4-9-17/h1-16H,17H2;2-12H,13H2,1H3/q2*+1
InChIKeyBFIZRRFDXLFKIS-UHFFFAOYSA-N
XLogP11.31
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.89
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,10-diphenyl-2H-benzo[g][1,3]benzothiazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzothiazin-3-ium with MolForge

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Launch Full Analysis

Related Compounds

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4-phenyl-3H-cyclopenta[b]naphthalene
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10,10-dimethyl-3-phenyl-2,7,8,9-tetrahydrobenzo[h][1,3]benzoxazin-3-ium;3,10-diphenyl-2H-benzo[g][1,3]benzoxazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzoxazin-3-ium;3-phenyl-2H-benzo[h][1,3]benzoxazin-3-ium;3-phenyl-2H-indeno[2,1-h][1,3]benzoxazin-3-ium-7-one
CID 91404263
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9,10-dimethylanthracene;bis(9-methylanthracene)
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9-anthracen-9-ylanthracene;toluene
CID 86148014

Frequently Asked Questions

What is the IUPAC name of 3,10-diphenyl-2H-benzo[g][1,3]benzothiazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzothiazin-3-ium?
The IUPAC name of 3,10-diphenyl-2H-benzo[g][1,3]benzothiazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzothiazin-3-ium (CID 91499186) is 3,10-diphenyl-2H-benzo[g][1,3]benzothiazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzothiazin-3-ium.
What is the SMILES notation for 3,10-diphenyl-2H-benzo[g][1,3]benzothiazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzothiazin-3-ium?
The canonical SMILES for 3,10-diphenyl-2H-benzo[g][1,3]benzothiazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzothiazin-3-ium is C1=[N+](c2ccccc2)CSc2c1cc1ccccc1c2-c1ccccc1.Cc1c2c(cc3ccccc13)C=[N+](c1ccccc1)CS2.
What is the InChIKey of 3,10-diphenyl-2H-benzo[g][1,3]benzothiazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzothiazin-3-ium?
The InChIKey is BFIZRRFDXLFKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18NS.C19H16NS/c1-3-9-18(10-4-1)23-22-14-8-7-11-19(22)15-20-16-25(17-26-24(20)23)21-12-5-2-6-13-21;1-14-18-10-6-5-7-15(18)11-16-12-20(13-21-19(14)16)17-8-3-2-4-9-17/h1-16H,17H2;2-12H,13H2,1H3/q2*+1.
What are the key properties of 3,10-diphenyl-2H-benzo[g][1,3]benzothiazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzothiazin-3-ium?
3,10-diphenyl-2H-benzo[g][1,3]benzothiazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzothiazin-3-ium has a molecular weight of 642.89 g/mol, XLogP of 11.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-diphenyl-2H-benzo[g][1,3]benzothiazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzothiazin-3-ium is sourced from PubChem (CID 91499186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).