lithium;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 3-bromobenzoate;methyl 3-(1H-inden-2-yl)benzoate;3-(1-methylindol-2-yl)benzoic acid;methyl 3-(1-methylindol-2-yl)benzoate;hydroxide;hydrate

C73H71BBrLiN2O12 — CID 157444807

IUPAClithium;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 3-bromobenzoate;methyl 3-(1H-inden-2-yl)benzoate;3-(1-methylindol-2-yl)benzoic acid;methyl 3-(1-methylindol-2-yl)benzoate;hydroxide;hydrate
SMILESCC1(C)OB(C2=Cc3ccccc3C2)OC1(C)C.COC(=O)c1cccc(-c2cc3ccccc3n2C)c1.COC(=O)c1cccc(Br)c1.COC(=O)c1cccc(C2=Cc3ccccc3C2)c1.Cn1c(-c2cccc(C(=O)O)c2)cc2ccccc21.O.[Li+].[OH-]
InChIInChI=1S/C17H15NO2.C17H14O2.C16H13NO2.C15H19BO2.C8H7BrO2.Li.2H2O/c1-18-15-9-4-3-6-13(15)11-16(18)12-7-5-8-14(10-12)17(19)20-2;1-19-17(18)15-8-4-7-14(9-15)16-10-12-5-2-3-6-13(12)11-16;1-17-14-8-3-2-5-12(14)10-15(17)11-6-4-7-13(9-11)16(18)19;1-14(2)15(3,4)18-16(17-14)13-9-11-7-5-6-8-12(11)10-13;1-11-8(10)6-3-2-4-7(9)5-6;;;/h3-11H,1-2H3;2-10H,11H2,1H3;2-10H,1H3,(H,18,19);5-9H,10H2,1-4H3;2-5H,1H3;;2*1H2/q;;;;;+1;;/p-1
InChIKeyVYECJUHTTABLPC-UHFFFAOYSA-M
MW1266.03 g/mol
LogP12.24
Rot. Bonds8

About lithium;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 3-bromobenzoate;methyl 3-(1H-inden-2-yl)benzoate;3-(1-methylindol-2-yl)benzoic acid;methyl 3-(1-methylindol-2-yl)benzoate;hydroxide;hydrate

lithium;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 3-bromobenzoate;methyl 3-(1H-inden-2-yl)benzoate;3-(1-methylindol-2-yl)benzoic acid;methyl 3-(1-methylindol-2-yl)benzoate;hydroxide;hydrate (PubChem CID 157444807) has the molecular formula C73H71BBrLiN2O12 and a molecular weight of 1266.03 g/mol. Its IUPAC name is lithium;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 3-bromobenzoate;methyl 3-(1H-inden-2-yl)benzoate;3-(1-methylindol-2-yl)benzoic acid;methyl 3-(1-methylindol-2-yl)benzoate;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 3-bromobenzoate;methyl 3-(1H-inden-2-yl)benzoate;3-(1-methylindol-2-yl)benzoic acid;methyl 3-(1-methylindol-2-yl)benzoate;hydroxide;hydrate
PubChem CID157444807
Molecular FormulaC73H71BBrLiN2O12
Molecular Weight1266.03 g/mol
Exact Mass1264.44
IUPAC Namelithium;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 3-bromobenzoate;methyl 3-(1H-inden-2-yl)benzoate;3-(1-methylindol-2-yl)benzoic acid;methyl 3-(1-methylindol-2-yl)benzoate;hydroxide;hydrate
SMILESCC1(C)OB(C2=Cc3ccccc3C2)OC1(C)C.COC(=O)c1cccc(-c2cc3ccccc3n2C)c1.COC(=O)c1cccc(Br)c1.COC(=O)c1cccc(C2=Cc3ccccc3C2)c1.Cn1c(-c2cccc(C(=O)O)c2)cc2ccccc21.O.[Li+].[OH-]
InChIInChI=1S/C17H15NO2.C17H14O2.C16H13NO2.C15H19BO2.C8H7BrO2.Li.2H2O/c1-18-15-9-4-3-6-13(15)11-16(18)12-7-5-8-14(10-12)17(19)20-2;1-19-17(18)15-8-4-7-14(9-15)16-10-12-5-2-3-6-13(12)11-16;1-17-14-8-3-2-5-12(14)10-15(17)11-6-4-7-13(9-11)16(18)19;1-14(2)15(3,4)18-16(17-14)13-9-11-7-5-6-8-12(11)10-13;1-11-8(10)6-3-2-4-7(9)5-6;;;/h3-11H,1-2H3;2-10H,11H2,1H3;2-10H,1H3,(H,18,19);5-9H,10H2,1-4H3;2-5H,1H3;;2*1H2/q;;;;;+1;;/p-1
InChIKeyVYECJUHTTABLPC-UHFFFAOYSA-M
XLogP12.24
TPSA206.02 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001266.03
LogP ≤ 512.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze lithium;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 3-bromobenzoate;methyl 3-(1H-inden-2-yl)benzoate;3-(1-methylindol-2-yl)benzoic acid;methyl 3-(1-methylindol-2-yl)benzoate;hydroxide;hydrate with MolForge

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Related Compounds

1-bromo-2-methoxyethane;2-cyclopropyl-1-(2-methoxyethyl)indole-5-carboxylic acid;methyl 2-bromo-1H-indene-5-carboxylate;methyl 2-bromo-1-(2-methoxyethyl)indole-5-carboxylate;methyl 2-cyclopropyl-1-(2-methoxyethyl)indole-5-carboxylate
CID 157430838
5-Bromo-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propan-2-yl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid;5-propyl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxylic acid
CID 157476651
CID 157953020
CID 157953020
Methyl 5-bromo-2-iodobenzoate;methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate;9-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 157970069
Sodium;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate;hydroxide
CID 158072324
6-Acetyl-9-propylcarbazole-3-carboxamide;6-acetyl-9-propylcarbazole-3-carboxylic acid;3-bromo-9-propylcarbazole;9-propylcarbazole-3-carboxylic acid
CID 158404469
2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;tert-butyl 2-[4-[[5-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 158719707
6-Acetyl-9-propylcarbazole-4-carboxamide;6-acetyl-9-propylcarbazole-4-carboxylic acid;methyl 6-acetyl-9-propylcarbazole-4-carboxylate
CID 158863263
17-Bromo-9-methyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;5-bromo-2-(9-methylcarbazol-4-yl)benzoic acid
CID 158870356
1-[(2-Bromophenyl)methyl]-2,3-dimethylindole-5-carboxylic acid;1-[1-[(2-bromophenyl)methyl]-2,3-dimethylindol-5-yl]ethanone;ethanol
CID 159722442
(1S)-1-(4-bromophenyl)ethanamine;1-[[2-(3-ethoxycarbonylphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid;ethyl 3-[2-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
CID 159872865
CID 159991882
CID 159991882

Frequently Asked Questions

What is the IUPAC name of lithium;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 3-bromobenzoate;methyl 3-(1H-inden-2-yl)benzoate;3-(1-methylindol-2-yl)benzoic acid;methyl 3-(1-methylindol-2-yl)benzoate;hydroxide;hydrate?
The IUPAC name of lithium;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 3-bromobenzoate;methyl 3-(1H-inden-2-yl)benzoate;3-(1-methylindol-2-yl)benzoic acid;methyl 3-(1-methylindol-2-yl)benzoate;hydroxide;hydrate (CID 157444807) is lithium;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 3-bromobenzoate;methyl 3-(1H-inden-2-yl)benzoate;3-(1-methylindol-2-yl)benzoic acid;methyl 3-(1-methylindol-2-yl)benzoate;hydroxide;hydrate.
What is the SMILES notation for lithium;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 3-bromobenzoate;methyl 3-(1H-inden-2-yl)benzoate;3-(1-methylindol-2-yl)benzoic acid;methyl 3-(1-methylindol-2-yl)benzoate;hydroxide;hydrate?
The canonical SMILES for lithium;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 3-bromobenzoate;methyl 3-(1H-inden-2-yl)benzoate;3-(1-methylindol-2-yl)benzoic acid;methyl 3-(1-methylindol-2-yl)benzoate;hydroxide;hydrate is CC1(C)OB(C2=Cc3ccccc3C2)OC1(C)C.COC(=O)c1cccc(-c2cc3ccccc3n2C)c1.COC(=O)c1cccc(Br)c1.COC(=O)c1cccc(C2=Cc3ccccc3C2)c1.Cn1c(-c2cccc(C(=O)O)c2)cc2ccccc21.O.[Li+].[OH-].
What is the InChIKey of lithium;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 3-bromobenzoate;methyl 3-(1H-inden-2-yl)benzoate;3-(1-methylindol-2-yl)benzoic acid;methyl 3-(1-methylindol-2-yl)benzoate;hydroxide;hydrate?
The InChIKey is VYECJUHTTABLPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15NO2.C17H14O2.C16H13NO2.C15H19BO2.C8H7BrO2.Li.2H2O/c1-18-15-9-4-3-6-13(15)11-16(18)12-7-5-8-14(10-12)17(19)20-2;1-19-17(18)15-8-4-7-14(9-15)16-10-12-5-2-3-6-13(12)11-16;1-17-14-8-3-2-5-12(14)10-15(17)11-6-4-7-13(9-11)16(18)19;1-14(2)15(3,4)18-16(17-14)13-9-11-7-5-6-8-12(11)10-13;1-11-8(10)6-3-2-4-7(9)5-6;;;/h3-11H,1-2H3;2-10H,11H2,1H3;2-10H,1H3,(H,18,19);5-9H,10H2,1-4H3;2-5H,1H3;;2*1H2/q;;;;;+1;;/p-1.
What are the key properties of lithium;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 3-bromobenzoate;methyl 3-(1H-inden-2-yl)benzoate;3-(1-methylindol-2-yl)benzoic acid;methyl 3-(1-methylindol-2-yl)benzoate;hydroxide;hydrate?
lithium;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 3-bromobenzoate;methyl 3-(1H-inden-2-yl)benzoate;3-(1-methylindol-2-yl)benzoic acid;methyl 3-(1-methylindol-2-yl)benzoate;hydroxide;hydrate has a molecular weight of 1266.03 g/mol, XLogP of 12.24, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-(1H-inden-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 3-bromobenzoate;methyl 3-(1H-inden-2-yl)benzoate;3-(1-methylindol-2-yl)benzoic acid;methyl 3-(1-methylindol-2-yl)benzoate;hydroxide;hydrate is sourced from PubChem (CID 157444807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).