sodium;bis(1-bromo-2-methylbenzene);bis(2-bromophenol);1-chloro-4-methyl-2-nitrobenzene;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;bis(2,10-dimethylphenoxazine);N-(2,5-dimethylphenyl)formamide;formic acid;methane;2-methyl-10H-phenoxazine;2-methylphenoxazine-10-carbaldehyde;hydroxide;trihydrate

C115H122Br4ClN8NaO18 — CID 162093632

IUPACsodium;bis(1-bromo-2-methylbenzene);bis(2-bromophenol);1-chloro-4-methyl-2-nitrobenzene;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;bis(2,10-dimethylphenoxazine);N-(2,5-dimethylphenyl)formamide;formic acid;methane;2-methyl-10H-phenoxazine;2-methylphenoxazine-10-carbaldehyde;hydroxide;trihydrate
SMILESC.Cc1ccc(C)c(N)c1.Cc1ccc(C)c(NC=O)c1.Cc1ccc(C)c([N+](=O)[O-])c1.Cc1ccc(Cl)c([N+](=O)[O-])c1.Cc1ccc2c(c1)N(C)c1ccccc1O2.Cc1ccc2c(c1)N(C)c1ccccc1O2.Cc1ccc2c(c1)N(C=O)c1ccccc1O2.Cc1ccc2c(c1)Nc1ccccc1O2.Cc1ccccc1Br.Cc1ccccc1Br.O.O.O.O=CO.Oc1ccccc1Br.Oc1ccccc1Br.[Na+].[OH-]
InChIInChI=1S/C14H11NO2.2C14H13NO.C13H11NO.C9H11NO.C8H9NO2.C8H11N.2C7H7Br.C7H6ClNO2.2C6H5BrO.CH2O2.CH4.Na.4H2O/c1-10-6-7-14-12(8-10)15(9-16)11-4-2-3-5-13(11)17-14;2*1-10-7-8-14-12(9-10)15(2)11-5-3-4-6-13(11)16-14;1-9-6-7-13-11(8-9)14-10-4-2-3-5-12(10)15-13;1-7-3-4-8(2)9(5-7)10-6-11;1-6-3-4-7(2)8(5-6)9(10)11;1-6-3-4-7(2)8(9)5-6;2*1-6-4-2-3-5-7(6)8;1-5-2-3-6(8)7(4-5)9(10)11;2*7-5-3-1-2-4-6(5)8;2-1-3;;;;;;/h2-9H,1H3;2*3-9H,1-2H3;2-8,14H,1H3;3-6H,1-2H3,(H,10,11);3-5H,1-2H3;3-5H,9H2,1-2H3;2*2-5H,1H3;2-4H,1H3;2*1-4,8H;1H,(H,2,3);1H4;;4*1H2/q;;;;;;;;;;;;;;+1;;;;/p-1
InChIKeyHQPSSLNHPKVNIZ-UHFFFAOYSA-M
MW2282.34 g/mol
LogP28.02
Rot. Bonds5

About sodium;bis(1-bromo-2-methylbenzene);bis(2-bromophenol);1-chloro-4-methyl-2-nitrobenzene;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;bis(2,10-dimethylphenoxazine);N-(2,5-dimethylphenyl)formamide;formic acid;methane;2-methyl-10H-phenoxazine;2-methylphenoxazine-10-carbaldehyde;hydroxide;trihydrate

sodium;bis(1-bromo-2-methylbenzene);bis(2-bromophenol);1-chloro-4-methyl-2-nitrobenzene;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;bis(2,10-dimethylphenoxazine);N-(2,5-dimethylphenyl)formamide;formic acid;methane;2-methyl-10H-phenoxazine;2-methylphenoxazine-10-carbaldehyde;hydroxide;trihydrate (PubChem CID 162093632) has the molecular formula C115H122Br4ClN8NaO18 and a molecular weight of 2282.34 g/mol. Its IUPAC name is sodium;bis(1-bromo-2-methylbenzene);bis(2-bromophenol);1-chloro-4-methyl-2-nitrobenzene;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;bis(2,10-dimethylphenoxazine);N-(2,5-dimethylphenyl)formamide;formic acid;methane;2-methyl-10H-phenoxazine;2-methylphenoxazine-10-carbaldehyde;hydroxide;trihydrate.

Molecular Properties

Compound Namesodium;bis(1-bromo-2-methylbenzene);bis(2-bromophenol);1-chloro-4-methyl-2-nitrobenzene;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;bis(2,10-dimethylphenoxazine);N-(2,5-dimethylphenyl)formamide;formic acid;methane;2-methyl-10H-phenoxazine;2-methylphenoxazine-10-carbaldehyde;hydroxide;trihydrate
PubChem CID162093632
Molecular FormulaC115H122Br4ClN8NaO18
Molecular Weight2282.34 g/mol
Exact Mass2276.52
IUPAC Namesodium;bis(1-bromo-2-methylbenzene);bis(2-bromophenol);1-chloro-4-methyl-2-nitrobenzene;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;bis(2,10-dimethylphenoxazine);N-(2,5-dimethylphenyl)formamide;formic acid;methane;2-methyl-10H-phenoxazine;2-methylphenoxazine-10-carbaldehyde;hydroxide;trihydrate
SMILESC.Cc1ccc(C)c(N)c1.Cc1ccc(C)c(NC=O)c1.Cc1ccc(C)c([N+](=O)[O-])c1.Cc1ccc(Cl)c([N+](=O)[O-])c1.Cc1ccc2c(c1)N(C)c1ccccc1O2.Cc1ccc2c(c1)N(C)c1ccccc1O2.Cc1ccc2c(c1)N(C=O)c1ccccc1O2.Cc1ccc2c(c1)Nc1ccccc1O2.Cc1ccccc1Br.Cc1ccccc1Br.O.O.O.O=CO.Oc1ccccc1Br.Oc1ccccc1Br.[Na+].[OH-]
InChIInChI=1S/C14H11NO2.2C14H13NO.C13H11NO.C9H11NO.C8H9NO2.C8H11N.2C7H7Br.C7H6ClNO2.2C6H5BrO.CH2O2.CH4.Na.4H2O/c1-10-6-7-14-12(8-10)15(9-16)11-4-2-3-5-13(11)17-14;2*1-10-7-8-14-12(9-10)15(2)11-5-3-4-6-13(11)16-14;1-9-6-7-13-11(8-9)14-10-4-2-3-5-12(10)15-13;1-7-3-4-8(2)9(5-7)10-6-11;1-6-3-4-7(2)8(5-6)9(10)11;1-6-3-4-7(2)8(9)5-6;2*1-6-4-2-3-5-7(6)8;1-5-2-3-6(8)7(4-5)9(10)11;2*7-5-3-1-2-4-6(5)8;2-1-3;;;;;;/h2-9H,1H3;2*3-9H,1-2H3;2-8,14H,1H3;3-6H,1-2H3,(H,10,11);3-5H,1-2H3;3-5H,9H2,1-2H3;2*2-5H,1H3;2-4H,1H3;2*1-4,8H;1H,(H,2,3);1H4;;4*1H2/q;;;;;;;;;;;;;;+1;;;;/p-1
InChIKeyHQPSSLNHPKVNIZ-UHFFFAOYSA-M
XLogP28.02
TPSA419.40 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds5
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002282.34
LogP ≤ 528.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;bis(1-bromo-2-methylbenzene);bis(2-bromophenol);1-chloro-4-methyl-2-nitrobenzene;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;bis(2,10-dimethylphenoxazine);N-(2,5-dimethylphenyl)formamide;formic acid;methane;2-methyl-10H-phenoxazine;2-methylphenoxazine-10-carbaldehyde;hydroxide;trihydrate with MolForge

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Related Compounds

N-(2,5-dimethylphenyl)formamide;methane
CID 143644510
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510508
dipotassium;1,4-difluoro-2-nitrobenzene;5-fluoro-2-(2-iodophenoxy)aniline;4-fluoro-1-(2-iodophenoxy)-2-nitrobenzene;N-[5-fluoro-2-(2-iodophenoxy)phenyl]acetamide;1-(2-fluorophenoxazin-10-yl)ethanone;hydride;2-iodophenol;2-methyl-10H-phenoxazine;oxido formate;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine
CID 157365826
1,4-dimethyl-2-nitrobenzene
CID 20849377
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-methylaniline
CID 9014699
N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline
CID 81301563
4-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 3382868
2-chloro-3-nitrodibenzo-p-dioxin
CID 13308338
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 18231041
2-amino-5-methyl-4-nitrophenol
CID 12781867
N-(5-chloro-4-methyl-2-nitrophenyl)formamide
CID 168653069
N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide
CID 40947161

Frequently Asked Questions

What is the IUPAC name of sodium;bis(1-bromo-2-methylbenzene);bis(2-bromophenol);1-chloro-4-methyl-2-nitrobenzene;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;bis(2,10-dimethylphenoxazine);N-(2,5-dimethylphenyl)formamide;formic acid;methane;2-methyl-10H-phenoxazine;2-methylphenoxazine-10-carbaldehyde;hydroxide;trihydrate?
The IUPAC name of sodium;bis(1-bromo-2-methylbenzene);bis(2-bromophenol);1-chloro-4-methyl-2-nitrobenzene;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;bis(2,10-dimethylphenoxazine);N-(2,5-dimethylphenyl)formamide;formic acid;methane;2-methyl-10H-phenoxazine;2-methylphenoxazine-10-carbaldehyde;hydroxide;trihydrate (CID 162093632) is sodium;bis(1-bromo-2-methylbenzene);bis(2-bromophenol);1-chloro-4-methyl-2-nitrobenzene;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;bis(2,10-dimethylphenoxazine);N-(2,5-dimethylphenyl)formamide;formic acid;methane;2-methyl-10H-phenoxazine;2-methylphenoxazine-10-carbaldehyde;hydroxide;trihydrate.
What is the SMILES notation for sodium;bis(1-bromo-2-methylbenzene);bis(2-bromophenol);1-chloro-4-methyl-2-nitrobenzene;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;bis(2,10-dimethylphenoxazine);N-(2,5-dimethylphenyl)formamide;formic acid;methane;2-methyl-10H-phenoxazine;2-methylphenoxazine-10-carbaldehyde;hydroxide;trihydrate?
The canonical SMILES for sodium;bis(1-bromo-2-methylbenzene);bis(2-bromophenol);1-chloro-4-methyl-2-nitrobenzene;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;bis(2,10-dimethylphenoxazine);N-(2,5-dimethylphenyl)formamide;formic acid;methane;2-methyl-10H-phenoxazine;2-methylphenoxazine-10-carbaldehyde;hydroxide;trihydrate is C.Cc1ccc(C)c(N)c1.Cc1ccc(C)c(NC=O)c1.Cc1ccc(C)c([N+](=O)[O-])c1.Cc1ccc(Cl)c([N+](=O)[O-])c1.Cc1ccc2c(c1)N(C)c1ccccc1O2.Cc1ccc2c(c1)N(C)c1ccccc1O2.Cc1ccc2c(c1)N(C=O)c1ccccc1O2.Cc1ccc2c(c1)Nc1ccccc1O2.Cc1ccccc1Br.Cc1ccccc1Br.O.O.O.O=CO.Oc1ccccc1Br.Oc1ccccc1Br.[Na+].[OH-].
What is the InChIKey of sodium;bis(1-bromo-2-methylbenzene);bis(2-bromophenol);1-chloro-4-methyl-2-nitrobenzene;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;bis(2,10-dimethylphenoxazine);N-(2,5-dimethylphenyl)formamide;formic acid;methane;2-methyl-10H-phenoxazine;2-methylphenoxazine-10-carbaldehyde;hydroxide;trihydrate?
The InChIKey is HQPSSLNHPKVNIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11NO2.2C14H13NO.C13H11NO.C9H11NO.C8H9NO2.C8H11N.2C7H7Br.C7H6ClNO2.2C6H5BrO.CH2O2.CH4.Na.4H2O/c1-10-6-7-14-12(8-10)15(9-16)11-4-2-3-5-13(11)17-14;2*1-10-7-8-14-12(9-10)15(2)11-5-3-4-6-13(11)16-14;1-9-6-7-13-11(8-9)14-10-4-2-3-5-12(10)15-13;1-7-3-4-8(2)9(5-7)10-6-11;1-6-3-4-7(2)8(5-6)9(10)11;1-6-3-4-7(2)8(9)5-6;2*1-6-4-2-3-5-7(6)8;1-5-2-3-6(8)7(4-5)9(10)11;2*7-5-3-1-2-4-6(5)8;2-1-3;;;;;;/h2-9H,1H3;2*3-9H,1-2H3;2-8,14H,1H3;3-6H,1-2H3,(H,10,11);3-5H,1-2H3;3-5H,9H2,1-2H3;2*2-5H,1H3;2-4H,1H3;2*1-4,8H;1H,(H,2,3);1H4;;4*1H2/q;;;;;;;;;;;;;;+1;;;;/p-1.
What are the key properties of sodium;bis(1-bromo-2-methylbenzene);bis(2-bromophenol);1-chloro-4-methyl-2-nitrobenzene;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;bis(2,10-dimethylphenoxazine);N-(2,5-dimethylphenyl)formamide;formic acid;methane;2-methyl-10H-phenoxazine;2-methylphenoxazine-10-carbaldehyde;hydroxide;trihydrate?
sodium;bis(1-bromo-2-methylbenzene);bis(2-bromophenol);1-chloro-4-methyl-2-nitrobenzene;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;bis(2,10-dimethylphenoxazine);N-(2,5-dimethylphenyl)formamide;formic acid;methane;2-methyl-10H-phenoxazine;2-methylphenoxazine-10-carbaldehyde;hydroxide;trihydrate has a molecular weight of 2282.34 g/mol, XLogP of 28.02, 5 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(1-bromo-2-methylbenzene);bis(2-bromophenol);1-chloro-4-methyl-2-nitrobenzene;2,5-dimethylaniline;1,4-dimethyl-2-nitrobenzene;bis(2,10-dimethylphenoxazine);N-(2,5-dimethylphenyl)formamide;formic acid;methane;2-methyl-10H-phenoxazine;2-methylphenoxazine-10-carbaldehyde;hydroxide;trihydrate is sourced from PubChem (CID 162093632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).