dibismuth;N-phenylaniline;trisulfate

C12H11Bi2NO12S3 — CID 174856272

IUPACdibismuth;N-phenylaniline;trisulfate
SMILESO=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Bi+3].[Bi+3].c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C12H11N.2Bi.3H2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;;3*1-5(2,3)4/h1-10,13H;;;3*(H2,1,2,3,4)/q;2*+3;;;/p-6
InChIKeyNMDILZOGCFABKO-UHFFFAOYSA-H
MW875.38 g/mol
LogP-1.35
Rot. Bonds2

About dibismuth;N-phenylaniline;trisulfate

dibismuth;N-phenylaniline;trisulfate (PubChem CID 174856272) has the molecular formula C12H11Bi2NO12S3 and a molecular weight of 875.38 g/mol. Its IUPAC name is dibismuth;N-phenylaniline;trisulfate.

Molecular Properties

Compound Namedibismuth;N-phenylaniline;trisulfate
PubChem CID174856272
Molecular FormulaC12H11Bi2NO12S3
Molecular Weight875.38 g/mol
Exact Mass874.91
IUPAC Namedibismuth;N-phenylaniline;trisulfate
SMILESO=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Bi+3].[Bi+3].c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C12H11N.2Bi.3H2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;;3*1-5(2,3)4/h1-10,13H;;;3*(H2,1,2,3,4)/q;2*+3;;;/p-6
InChIKeyNMDILZOGCFABKO-UHFFFAOYSA-H
XLogP-1.35
TPSA252.81 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.38
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

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N-phenylaniline;sulfuric acid
CID 11486
azane;N-phenylaniline
CID 67074378
anthracene-9,10-dione;bis(N-phenylaniline)
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hydrazine;N-phenylaniline
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diamino sulfate;N-phenylaniline
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dihydroxy(oxo)phosphanium;N-phenylaniline
CID 174642571
sodium 4-anilino-2-chlorobenzenesulfonate
CID 88505151
CID 175904297
CID 175904297
CID 57354251
CID 57354251
sodium;dimethylazanide;N-phenylaniline
CID 87793775
sodium anilino(oxo)methanesulfonate
CID 88638376

Frequently Asked Questions

What is the IUPAC name of dibismuth;N-phenylaniline;trisulfate?
The IUPAC name of dibismuth;N-phenylaniline;trisulfate (CID 174856272) is dibismuth;N-phenylaniline;trisulfate.
What is the SMILES notation for dibismuth;N-phenylaniline;trisulfate?
The canonical SMILES for dibismuth;N-phenylaniline;trisulfate is O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Bi+3].[Bi+3].c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of dibismuth;N-phenylaniline;trisulfate?
The InChIKey is NMDILZOGCFABKO-UHFFFAOYSA-H. The full InChI is InChI=1S/C12H11N.2Bi.3H2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;;3*1-5(2,3)4/h1-10,13H;;;3*(H2,1,2,3,4)/q;2*+3;;;/p-6.
What are the key properties of dibismuth;N-phenylaniline;trisulfate?
dibismuth;N-phenylaniline;trisulfate has a molecular weight of 875.38 g/mol, XLogP of -1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dibismuth;N-phenylaniline;trisulfate is sourced from PubChem (CID 174856272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).