dipotassium;acetonitrile;2-amino-5-chlorophenol;2-bromo-1-(4-phenylphenyl)ethanone;carbanide;7-chloro-3-(4-phenylphenyl)-2H-1,4-benzoxazine;hydride;oxido formate

C44H39BrCl2K2N3O6- — CID 157242471

IUPACdipotassium;acetonitrile;2-amino-5-chlorophenol;2-bromo-1-(4-phenylphenyl)ethanone;carbanide;7-chloro-3-(4-phenylphenyl)-2H-1,4-benzoxazine;hydride;oxido formate
SMILESCC#N.Clc1ccc2c(c1)OCC(c1ccc(-c3ccccc3)cc1)=N2.Nc1ccc(Cl)cc1O.O=C(CBr)c1ccc(-c2ccccc2)cc1.O=CO[O-].[CH3-].[H-].[K+].[K+]
InChIInChI=1S/C20H14ClNO.C14H11BrO.C6H6ClNO.C2H3N.CH2O3.CH3.2K.H/c21-17-10-11-18-20(12-17)23-13-19(22-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14;15-10-14(16)13-8-6-12(7-9-13)11-4-2-1-3-5-11;7-4-1-2-5(8)6(9)3-4;1-2-3;2-1-4-3;;;;/h1-12H,13H2;1-9H,10H2;1-3,9H,8H2;1H3;1,3H;1H3;;;/q;;;;;-1;2*+1;-1/p-1
InChIKeyUYMCCXDMCHLRBI-UHFFFAOYSA-M
MW934.82 g/mol
LogP4.61
Rot. Bonds6

About dipotassium;acetonitrile;2-amino-5-chlorophenol;2-bromo-1-(4-phenylphenyl)ethanone;carbanide;7-chloro-3-(4-phenylphenyl)-2H-1,4-benzoxazine;hydride;oxido formate

dipotassium;acetonitrile;2-amino-5-chlorophenol;2-bromo-1-(4-phenylphenyl)ethanone;carbanide;7-chloro-3-(4-phenylphenyl)-2H-1,4-benzoxazine;hydride;oxido formate (PubChem CID 157242471) has the molecular formula C44H39BrCl2K2N3O6- and a molecular weight of 934.82 g/mol. Its IUPAC name is dipotassium;acetonitrile;2-amino-5-chlorophenol;2-bromo-1-(4-phenylphenyl)ethanone;carbanide;7-chloro-3-(4-phenylphenyl)-2H-1,4-benzoxazine;hydride;oxido formate.

Molecular Properties

Compound Namedipotassium;acetonitrile;2-amino-5-chlorophenol;2-bromo-1-(4-phenylphenyl)ethanone;carbanide;7-chloro-3-(4-phenylphenyl)-2H-1,4-benzoxazine;hydride;oxido formate
PubChem CID157242471
Molecular FormulaC44H39BrCl2K2N3O6-
Molecular Weight934.82 g/mol
Exact Mass932.07
IUPAC Namedipotassium;acetonitrile;2-amino-5-chlorophenol;2-bromo-1-(4-phenylphenyl)ethanone;carbanide;7-chloro-3-(4-phenylphenyl)-2H-1,4-benzoxazine;hydride;oxido formate
SMILESCC#N.Clc1ccc2c(c1)OCC(c1ccc(-c3ccccc3)cc1)=N2.Nc1ccc(Cl)cc1O.O=C(CBr)c1ccc(-c2ccccc2)cc1.O=CO[O-].[CH3-].[H-].[K+].[K+]
InChIInChI=1S/C20H14ClNO.C14H11BrO.C6H6ClNO.C2H3N.CH2O3.CH3.2K.H/c21-17-10-11-18-20(12-17)23-13-19(22-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14;15-10-14(16)13-8-6-12(7-9-13)11-4-2-1-3-5-11;7-4-1-2-5(8)6(9)3-4;1-2-3;2-1-4-3;;;;/h1-12H,13H2;1-9H,10H2;1-3,9H,8H2;1H3;1,3H;1H3;;;/q;;;;;-1;2*+1;-1/p-1
InChIKeyUYMCCXDMCHLRBI-UHFFFAOYSA-M
XLogP4.61
TPSA158.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500934.82
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze dipotassium;acetonitrile;2-amino-5-chlorophenol;2-bromo-1-(4-phenylphenyl)ethanone;carbanide;7-chloro-3-(4-phenylphenyl)-2H-1,4-benzoxazine;hydride;oxido formate with MolForge

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Related Compounds

3-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoic acid
CID 118129498
1-[3-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone
CID 126550149
7-methyl-3-(4-phenylphenyl)-2H-1,4-benzoxazine
CID 118129533
acetaldehyde;2-bromo-1-(4-chlorophenyl)ethanone
CID 158415531
(4-amino-3-methylphenyl)-(4-phenylphenyl)methanone
CID 91678510
2-(dipropylamino)-1-(4-phenylphenyl)ethanone
CID 82051052
4-amino-3-hydroxy-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 107074564
[2-oxo-2-(4-phenylphenyl)ethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209368
bromomethane;2-bromo-1-phenylethanone;ethane
CID 90907138
5-chloro-2-phenyl-3H-indole
CID 12835738
2-bromo-1-phenylethanone;toluene
CID 142995126
1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one
CID 123680970

Frequently Asked Questions

What is the IUPAC name of dipotassium;acetonitrile;2-amino-5-chlorophenol;2-bromo-1-(4-phenylphenyl)ethanone;carbanide;7-chloro-3-(4-phenylphenyl)-2H-1,4-benzoxazine;hydride;oxido formate?
The IUPAC name of dipotassium;acetonitrile;2-amino-5-chlorophenol;2-bromo-1-(4-phenylphenyl)ethanone;carbanide;7-chloro-3-(4-phenylphenyl)-2H-1,4-benzoxazine;hydride;oxido formate (CID 157242471) is dipotassium;acetonitrile;2-amino-5-chlorophenol;2-bromo-1-(4-phenylphenyl)ethanone;carbanide;7-chloro-3-(4-phenylphenyl)-2H-1,4-benzoxazine;hydride;oxido formate.
What is the SMILES notation for dipotassium;acetonitrile;2-amino-5-chlorophenol;2-bromo-1-(4-phenylphenyl)ethanone;carbanide;7-chloro-3-(4-phenylphenyl)-2H-1,4-benzoxazine;hydride;oxido formate?
The canonical SMILES for dipotassium;acetonitrile;2-amino-5-chlorophenol;2-bromo-1-(4-phenylphenyl)ethanone;carbanide;7-chloro-3-(4-phenylphenyl)-2H-1,4-benzoxazine;hydride;oxido formate is CC#N.Clc1ccc2c(c1)OCC(c1ccc(-c3ccccc3)cc1)=N2.Nc1ccc(Cl)cc1O.O=C(CBr)c1ccc(-c2ccccc2)cc1.O=CO[O-].[CH3-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;acetonitrile;2-amino-5-chlorophenol;2-bromo-1-(4-phenylphenyl)ethanone;carbanide;7-chloro-3-(4-phenylphenyl)-2H-1,4-benzoxazine;hydride;oxido formate?
The InChIKey is UYMCCXDMCHLRBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14ClNO.C14H11BrO.C6H6ClNO.C2H3N.CH2O3.CH3.2K.H/c21-17-10-11-18-20(12-17)23-13-19(22-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14;15-10-14(16)13-8-6-12(7-9-13)11-4-2-1-3-5-11;7-4-1-2-5(8)6(9)3-4;1-2-3;2-1-4-3;;;;/h1-12H,13H2;1-9H,10H2;1-3,9H,8H2;1H3;1,3H;1H3;;;/q;;;;;-1;2*+1;-1/p-1.
What are the key properties of dipotassium;acetonitrile;2-amino-5-chlorophenol;2-bromo-1-(4-phenylphenyl)ethanone;carbanide;7-chloro-3-(4-phenylphenyl)-2H-1,4-benzoxazine;hydride;oxido formate?
dipotassium;acetonitrile;2-amino-5-chlorophenol;2-bromo-1-(4-phenylphenyl)ethanone;carbanide;7-chloro-3-(4-phenylphenyl)-2H-1,4-benzoxazine;hydride;oxido formate has a molecular weight of 934.82 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;acetonitrile;2-amino-5-chlorophenol;2-bromo-1-(4-phenylphenyl)ethanone;carbanide;7-chloro-3-(4-phenylphenyl)-2H-1,4-benzoxazine;hydride;oxido formate is sourced from PubChem (CID 157242471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).