cesium;3-bromocyclohexene;but-2-yne;1-cyclohex-2-en-1-yl-3,5-dimethyl-2-phenylindole;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;2,5-dimethyl-3-phenyl-1H-indole;3,5-dimethyl-2-phenyl-1H-indole;2-iodo-4-methylaniline;hydroxide;hydrate

C93H102BrCsIN5O4 — CID 158639903

IUPACcesium;3-bromocyclohexene;but-2-yne;1-cyclohex-2-en-1-yl-3,5-dimethyl-2-phenylindole;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;2,5-dimethyl-3-phenyl-1H-indole;3,5-dimethyl-2-phenyl-1H-indole;2-iodo-4-methylaniline;hydroxide;hydrate
SMILESBrC1C=CCCC1.CC#CC.Cc1c(-c2ccccc2)n(C2CCCCC2)c2ccc(C(=O)O)cc12.Cc1ccc(N)c(I)c1.Cc1ccc2[nH]c(-c3ccccc3)c(C)c2c1.Cc1ccc2[nH]c(C)c(-c3ccccc3)c2c1.Cc1ccc2c(c1)c(C)c(-c1ccccc1)n2C1C=CCCC1.O.[Cs+].[OH-]
InChIInChI=1S/C22H23NO2.C22H23N.2C16H15N.C7H8IN.C6H9Br.C4H6.Cs.2H2O/c1-15-19-14-17(22(24)25)12-13-20(19)23(18-10-6-3-7-11-18)21(15)16-8-4-2-5-9-16;1-16-13-14-21-20(15-16)17(2)22(18-9-5-3-6-10-18)23(21)19-11-7-4-8-12-19;1-11-8-9-15-14(10-11)16(12(2)17-15)13-6-4-3-5-7-13;1-11-8-9-15-14(10-11)12(2)16(17-15)13-6-4-3-5-7-13;1-5-2-3-7(9)6(8)4-5;7-6-4-2-1-3-5-6;1-3-4-2;;;/h2,4-5,8-9,12-14,18H,3,6-7,10-11H2,1H3,(H,24,25);3,5-7,9-11,13-15,19H,4,8,12H2,1-2H3;2*3-10,17H,1-2H3;2-4H,9H2,1H3;2,4,6H,1,3,5H2;1-2H3;;2*1H2/q;;;;;;;+1;;/p-1
InChIKeyKFMBDEIMCWLWTM-UHFFFAOYSA-M
MW1693.58 g/mol
LogP22.63
Rot. Bonds7

About cesium;3-bromocyclohexene;but-2-yne;1-cyclohex-2-en-1-yl-3,5-dimethyl-2-phenylindole;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;2,5-dimethyl-3-phenyl-1H-indole;3,5-dimethyl-2-phenyl-1H-indole;2-iodo-4-methylaniline;hydroxide;hydrate

cesium;3-bromocyclohexene;but-2-yne;1-cyclohex-2-en-1-yl-3,5-dimethyl-2-phenylindole;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;2,5-dimethyl-3-phenyl-1H-indole;3,5-dimethyl-2-phenyl-1H-indole;2-iodo-4-methylaniline;hydroxide;hydrate (PubChem CID 158639903) has the molecular formula C93H102BrCsIN5O4 and a molecular weight of 1693.58 g/mol. Its IUPAC name is cesium;3-bromocyclohexene;but-2-yne;1-cyclohex-2-en-1-yl-3,5-dimethyl-2-phenylindole;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;2,5-dimethyl-3-phenyl-1H-indole;3,5-dimethyl-2-phenyl-1H-indole;2-iodo-4-methylaniline;hydroxide;hydrate.

Molecular Properties

Compound Namecesium;3-bromocyclohexene;but-2-yne;1-cyclohex-2-en-1-yl-3,5-dimethyl-2-phenylindole;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;2,5-dimethyl-3-phenyl-1H-indole;3,5-dimethyl-2-phenyl-1H-indole;2-iodo-4-methylaniline;hydroxide;hydrate
PubChem CID158639903
Molecular FormulaC93H102BrCsIN5O4
Molecular Weight1693.58 g/mol
Exact Mass1691.52
IUPAC Namecesium;3-bromocyclohexene;but-2-yne;1-cyclohex-2-en-1-yl-3,5-dimethyl-2-phenylindole;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;2,5-dimethyl-3-phenyl-1H-indole;3,5-dimethyl-2-phenyl-1H-indole;2-iodo-4-methylaniline;hydroxide;hydrate
SMILESBrC1C=CCCC1.CC#CC.Cc1c(-c2ccccc2)n(C2CCCCC2)c2ccc(C(=O)O)cc12.Cc1ccc(N)c(I)c1.Cc1ccc2[nH]c(-c3ccccc3)c(C)c2c1.Cc1ccc2[nH]c(C)c(-c3ccccc3)c2c1.Cc1ccc2c(c1)c(C)c(-c1ccccc1)n2C1C=CCCC1.O.[Cs+].[OH-]
InChIInChI=1S/C22H23NO2.C22H23N.2C16H15N.C7H8IN.C6H9Br.C4H6.Cs.2H2O/c1-15-19-14-17(22(24)25)12-13-20(19)23(18-10-6-3-7-11-18)21(15)16-8-4-2-5-9-16;1-16-13-14-21-20(15-16)17(2)22(18-9-5-3-6-10-18)23(21)19-11-7-4-8-12-19;1-11-8-9-15-14(10-11)16(12(2)17-15)13-6-4-3-5-7-13;1-11-8-9-15-14(10-11)12(2)16(17-15)13-6-4-3-5-7-13;1-5-2-3-7(9)6(8)4-5;7-6-4-2-1-3-5-6;1-3-4-2;;;/h2,4-5,8-9,12-14,18H,3,6-7,10-11H2,1H3,(H,24,25);3,5-7,9-11,13-15,19H,4,8,12H2,1-2H3;2*3-10,17H,1-2H3;2-4H,9H2,1H3;2,4,6H,1,3,5H2;1-2H3;;2*1H2/q;;;;;;;+1;;/p-1
InChIKeyKFMBDEIMCWLWTM-UHFFFAOYSA-M
XLogP22.63
TPSA166.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001693.58
LogP ≤ 522.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze cesium;3-bromocyclohexene;but-2-yne;1-cyclohex-2-en-1-yl-3,5-dimethyl-2-phenylindole;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;2,5-dimethyl-3-phenyl-1H-indole;3,5-dimethyl-2-phenyl-1H-indole;2-iodo-4-methylaniline;hydroxide;hydrate with MolForge

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Related Compounds

1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate
CID 160001396
tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)indol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane
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1-(bromomethyl)-4-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 1H-indole-5-carboxylate;methyl 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate
CID 161979196
9-[3-[3,5-Bis(3,6-dicarboxycarbazol-9-yl)phenyl]-5-(3,6-dicarboxycarbazol-9-yl)phenyl]carbazole-3,6-dicarboxylic acid
CID 101560144
dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-olate);dodecakis(molybdenum(2+))
CID 139115035
dodecacopper;dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(N,N-dimethylacetamide);ethanol
CID 139115380
4-(2-((5-(4-Carboxyphenyl)-3-(9-ethyl-9h-carbazol-3-yl)-1h-pyrrol-2-yl)imino)-3-(9-ethyl-9h-carbazol-3-yl)-2h-pyrrol-5-yl)benzoic acid
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dodecacopper;hexaoxidanium;dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(N,N-diethylformamide)
CID 168332900
4-Carbazol-9-ylbenzoic acid
CID 168340235
1-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]ethanone;6-(dimethylamino)-9-tri(propan-2-yl)silyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 19710722
6-(6-Carboxy-9-octylcarbazol-3-yl)-9-octylcarbazole-3-carboxylic acid
CID 20588959
6-(6-Carboxy-9-ethylcarbazol-3-yl)-9-ethylcarbazole-3-carboxylic acid
CID 67919484

Frequently Asked Questions

What is the IUPAC name of cesium;3-bromocyclohexene;but-2-yne;1-cyclohex-2-en-1-yl-3,5-dimethyl-2-phenylindole;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;2,5-dimethyl-3-phenyl-1H-indole;3,5-dimethyl-2-phenyl-1H-indole;2-iodo-4-methylaniline;hydroxide;hydrate?
The IUPAC name of cesium;3-bromocyclohexene;but-2-yne;1-cyclohex-2-en-1-yl-3,5-dimethyl-2-phenylindole;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;2,5-dimethyl-3-phenyl-1H-indole;3,5-dimethyl-2-phenyl-1H-indole;2-iodo-4-methylaniline;hydroxide;hydrate (CID 158639903) is cesium;3-bromocyclohexene;but-2-yne;1-cyclohex-2-en-1-yl-3,5-dimethyl-2-phenylindole;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;2,5-dimethyl-3-phenyl-1H-indole;3,5-dimethyl-2-phenyl-1H-indole;2-iodo-4-methylaniline;hydroxide;hydrate.
What is the SMILES notation for cesium;3-bromocyclohexene;but-2-yne;1-cyclohex-2-en-1-yl-3,5-dimethyl-2-phenylindole;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;2,5-dimethyl-3-phenyl-1H-indole;3,5-dimethyl-2-phenyl-1H-indole;2-iodo-4-methylaniline;hydroxide;hydrate?
The canonical SMILES for cesium;3-bromocyclohexene;but-2-yne;1-cyclohex-2-en-1-yl-3,5-dimethyl-2-phenylindole;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;2,5-dimethyl-3-phenyl-1H-indole;3,5-dimethyl-2-phenyl-1H-indole;2-iodo-4-methylaniline;hydroxide;hydrate is BrC1C=CCCC1.CC#CC.Cc1c(-c2ccccc2)n(C2CCCCC2)c2ccc(C(=O)O)cc12.Cc1ccc(N)c(I)c1.Cc1ccc2[nH]c(-c3ccccc3)c(C)c2c1.Cc1ccc2[nH]c(C)c(-c3ccccc3)c2c1.Cc1ccc2c(c1)c(C)c(-c1ccccc1)n2C1C=CCCC1.O.[Cs+].[OH-].
What is the InChIKey of cesium;3-bromocyclohexene;but-2-yne;1-cyclohex-2-en-1-yl-3,5-dimethyl-2-phenylindole;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;2,5-dimethyl-3-phenyl-1H-indole;3,5-dimethyl-2-phenyl-1H-indole;2-iodo-4-methylaniline;hydroxide;hydrate?
The InChIKey is KFMBDEIMCWLWTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23NO2.C22H23N.2C16H15N.C7H8IN.C6H9Br.C4H6.Cs.2H2O/c1-15-19-14-17(22(24)25)12-13-20(19)23(18-10-6-3-7-11-18)21(15)16-8-4-2-5-9-16;1-16-13-14-21-20(15-16)17(2)22(18-9-5-3-6-10-18)23(21)19-11-7-4-8-12-19;1-11-8-9-15-14(10-11)16(12(2)17-15)13-6-4-3-5-7-13;1-11-8-9-15-14(10-11)12(2)16(17-15)13-6-4-3-5-7-13;1-5-2-3-7(9)6(8)4-5;7-6-4-2-1-3-5-6;1-3-4-2;;;/h2,4-5,8-9,12-14,18H,3,6-7,10-11H2,1H3,(H,24,25);3,5-7,9-11,13-15,19H,4,8,12H2,1-2H3;2*3-10,17H,1-2H3;2-4H,9H2,1H3;2,4,6H,1,3,5H2;1-2H3;;2*1H2/q;;;;;;;+1;;/p-1.
What are the key properties of cesium;3-bromocyclohexene;but-2-yne;1-cyclohex-2-en-1-yl-3,5-dimethyl-2-phenylindole;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;2,5-dimethyl-3-phenyl-1H-indole;3,5-dimethyl-2-phenyl-1H-indole;2-iodo-4-methylaniline;hydroxide;hydrate?
cesium;3-bromocyclohexene;but-2-yne;1-cyclohex-2-en-1-yl-3,5-dimethyl-2-phenylindole;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;2,5-dimethyl-3-phenyl-1H-indole;3,5-dimethyl-2-phenyl-1H-indole;2-iodo-4-methylaniline;hydroxide;hydrate has a molecular weight of 1693.58 g/mol, XLogP of 22.63, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;3-bromocyclohexene;but-2-yne;1-cyclohex-2-en-1-yl-3,5-dimethyl-2-phenylindole;1-cyclohexyl-3-methyl-2-phenylindole-5-carboxylic acid;2,5-dimethyl-3-phenyl-1H-indole;3,5-dimethyl-2-phenyl-1H-indole;2-iodo-4-methylaniline;hydroxide;hydrate is sourced from PubChem (CID 158639903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).