lithium;(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;methyl 3-[(E)-2-thiophen-3-ylethenyl]benzoate;thiophene-3-carbaldehyde;3-[(Z)-2-thiophen-3-ylethenyl]benzoic acid;bis(3-[(E)-2-thiophen-3-ylethenyl]benzoic acid);triphenylphosphane;bromide;hydroxide;hydrate

C112H97Br2LiO15P2S5 — CID 165069833

IUPAClithium;(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;methyl 3-[(E)-2-thiophen-3-ylethenyl]benzoate;thiophene-3-carbaldehyde;3-[(Z)-2-thiophen-3-ylethenyl]benzoic acid;bis(3-[(E)-2-thiophen-3-ylethenyl]benzoic acid);triphenylphosphane;bromide;hydroxide;hydrate
SMILESCOC(=O)c1cccc(/C=C/c2ccsc2)c1.COC(=O)c1cccc(CBr)c1.COC(=O)c1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.O.O=C(O)c1cccc(/C=C/c2ccsc2)c1.O=C(O)c1cccc(/C=C/c2ccsc2)c1.O=C(O)c1cccc(/C=C\c2ccsc2)c1.O=Cc1ccsc1.[Br-].[Li+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H24O2P.C18H15P.C14H12O2S.3C13H10O2S.C9H9BrO2.C5H4OS.BrH.Li.2H2O/c1-29-27(28)23-13-11-12-22(20-23)21-30(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16-14(15)13-4-2-3-11(9-13)5-6-12-7-8-17-10-12;3*14-13(15)12-3-1-2-10(8-12)4-5-11-6-7-16-9-11;1-12-9(11)8-4-2-3-7(5-8)6-10;6-3-5-1-2-7-4-5;;;;/h2-20H,21H2,1H3;1-15H;2-10H,1H3;3*1-9H,(H,14,15);2-5H,6H2,1H3;1-4H;1H;;2*1H2/q+1;;;;;;;;;+1;;/p-2/b;;6-5+;2*5-4+;5-4-;;;;;;
InChIKeySWAKAWHGUAIZKR-JKWKNAIPSA-L
MW2072.02 g/mol
LogP19.90
Rot. Bonds24

About lithium;(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;methyl 3-[(E)-2-thiophen-3-ylethenyl]benzoate;thiophene-3-carbaldehyde;3-[(Z)-2-thiophen-3-ylethenyl]benzoic acid;bis(3-[(E)-2-thiophen-3-ylethenyl]benzoic acid);triphenylphosphane;bromide;hydroxide;hydrate

lithium;(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;methyl 3-[(E)-2-thiophen-3-ylethenyl]benzoate;thiophene-3-carbaldehyde;3-[(Z)-2-thiophen-3-ylethenyl]benzoic acid;bis(3-[(E)-2-thiophen-3-ylethenyl]benzoic acid);triphenylphosphane;bromide;hydroxide;hydrate (PubChem CID 165069833) has the molecular formula C112H97Br2LiO15P2S5 and a molecular weight of 2072.02 g/mol. Its IUPAC name is lithium;(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;methyl 3-[(E)-2-thiophen-3-ylethenyl]benzoate;thiophene-3-carbaldehyde;3-[(Z)-2-thiophen-3-ylethenyl]benzoic acid;bis(3-[(E)-2-thiophen-3-ylethenyl]benzoic acid);triphenylphosphane;bromide;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;methyl 3-[(E)-2-thiophen-3-ylethenyl]benzoate;thiophene-3-carbaldehyde;3-[(Z)-2-thiophen-3-ylethenyl]benzoic acid;bis(3-[(E)-2-thiophen-3-ylethenyl]benzoic acid);triphenylphosphane;bromide;hydroxide;hydrate
PubChem CID165069833
Molecular FormulaC112H97Br2LiO15P2S5
Molecular Weight2072.02 g/mol
Exact Mass2068.34
IUPAC Namelithium;(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;methyl 3-[(E)-2-thiophen-3-ylethenyl]benzoate;thiophene-3-carbaldehyde;3-[(Z)-2-thiophen-3-ylethenyl]benzoic acid;bis(3-[(E)-2-thiophen-3-ylethenyl]benzoic acid);triphenylphosphane;bromide;hydroxide;hydrate
SMILESCOC(=O)c1cccc(/C=C/c2ccsc2)c1.COC(=O)c1cccc(CBr)c1.COC(=O)c1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.O.O=C(O)c1cccc(/C=C/c2ccsc2)c1.O=C(O)c1cccc(/C=C/c2ccsc2)c1.O=C(O)c1cccc(/C=C\c2ccsc2)c1.O=Cc1ccsc1.[Br-].[Li+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H24O2P.C18H15P.C14H12O2S.3C13H10O2S.C9H9BrO2.C5H4OS.BrH.Li.2H2O/c1-29-27(28)23-13-11-12-22(20-23)21-30(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16-14(15)13-4-2-3-11(9-13)5-6-12-7-8-17-10-12;3*14-13(15)12-3-1-2-10(8-12)4-5-11-6-7-16-9-11;1-12-9(11)8-4-2-3-7(5-8)6-10;6-3-5-1-2-7-4-5;;;;/h2-20H,21H2,1H3;1-15H;2-10H,1H3;3*1-9H,(H,14,15);2-5H,6H2,1H3;1-4H;1H;;2*1H2/q+1;;;;;;;;;+1;;/p-2/b;;6-5+;2*5-4+;5-4-;;;;;;
InChIKeySWAKAWHGUAIZKR-JKWKNAIPSA-L
XLogP19.90
TPSA269.37 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002072.02
LogP ≤ 519.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze lithium;(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;methyl 3-[(E)-2-thiophen-3-ylethenyl]benzoate;thiophene-3-carbaldehyde;3-[(Z)-2-thiophen-3-ylethenyl]benzoic acid;bis(3-[(E)-2-thiophen-3-ylethenyl]benzoic acid);triphenylphosphane;bromide;hydroxide;hydrate with MolForge

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Related Compounds

(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;triphenylphosphane;bromide
CID 165028845
lithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide
CID 158449312
bis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate
CID 139074272
methyl 3-[(E)-3-phenylmethoxyprop-1-enyl]benzoate
CID 125468649
methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate
CID 145386535
methanol;methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate
CID 145386534
[3-(2-methoxy-2-oxoethyl)phenyl]methyl-triphenylphosphanium bromide
CID 88721522
benzene-1,3-dicarboxylic acid;benzenesulfonate;benzyl(triphenyl)phosphanium
CID 157102760
benzyl-(2-hydroxy-4-methoxycarbonylphenyl)-diphenylphosphanium
CID 22376767
benzenesulfonic acid;3-methoxycarbonylbenzoic acid;(2-methylphenyl)-diphenylphosphane
CID 175689960
methyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate
CID 161282560
methyl 3-[(E)-2-thiophen-2-ylethenyl]benzoate
CID 155479747

Frequently Asked Questions

What is the IUPAC name of lithium;(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;methyl 3-[(E)-2-thiophen-3-ylethenyl]benzoate;thiophene-3-carbaldehyde;3-[(Z)-2-thiophen-3-ylethenyl]benzoic acid;bis(3-[(E)-2-thiophen-3-ylethenyl]benzoic acid);triphenylphosphane;bromide;hydroxide;hydrate?
The IUPAC name of lithium;(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;methyl 3-[(E)-2-thiophen-3-ylethenyl]benzoate;thiophene-3-carbaldehyde;3-[(Z)-2-thiophen-3-ylethenyl]benzoic acid;bis(3-[(E)-2-thiophen-3-ylethenyl]benzoic acid);triphenylphosphane;bromide;hydroxide;hydrate (CID 165069833) is lithium;(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;methyl 3-[(E)-2-thiophen-3-ylethenyl]benzoate;thiophene-3-carbaldehyde;3-[(Z)-2-thiophen-3-ylethenyl]benzoic acid;bis(3-[(E)-2-thiophen-3-ylethenyl]benzoic acid);triphenylphosphane;bromide;hydroxide;hydrate.
What is the SMILES notation for lithium;(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;methyl 3-[(E)-2-thiophen-3-ylethenyl]benzoate;thiophene-3-carbaldehyde;3-[(Z)-2-thiophen-3-ylethenyl]benzoic acid;bis(3-[(E)-2-thiophen-3-ylethenyl]benzoic acid);triphenylphosphane;bromide;hydroxide;hydrate?
The canonical SMILES for lithium;(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;methyl 3-[(E)-2-thiophen-3-ylethenyl]benzoate;thiophene-3-carbaldehyde;3-[(Z)-2-thiophen-3-ylethenyl]benzoic acid;bis(3-[(E)-2-thiophen-3-ylethenyl]benzoic acid);triphenylphosphane;bromide;hydroxide;hydrate is COC(=O)c1cccc(/C=C/c2ccsc2)c1.COC(=O)c1cccc(CBr)c1.COC(=O)c1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.O.O=C(O)c1cccc(/C=C/c2ccsc2)c1.O=C(O)c1cccc(/C=C/c2ccsc2)c1.O=C(O)c1cccc(/C=C\c2ccsc2)c1.O=Cc1ccsc1.[Br-].[Li+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of lithium;(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;methyl 3-[(E)-2-thiophen-3-ylethenyl]benzoate;thiophene-3-carbaldehyde;3-[(Z)-2-thiophen-3-ylethenyl]benzoic acid;bis(3-[(E)-2-thiophen-3-ylethenyl]benzoic acid);triphenylphosphane;bromide;hydroxide;hydrate?
The InChIKey is SWAKAWHGUAIZKR-JKWKNAIPSA-L. The full InChI is InChI=1S/C27H24O2P.C18H15P.C14H12O2S.3C13H10O2S.C9H9BrO2.C5H4OS.BrH.Li.2H2O/c1-29-27(28)23-13-11-12-22(20-23)21-30(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16-14(15)13-4-2-3-11(9-13)5-6-12-7-8-17-10-12;3*14-13(15)12-3-1-2-10(8-12)4-5-11-6-7-16-9-11;1-12-9(11)8-4-2-3-7(5-8)6-10;6-3-5-1-2-7-4-5;;;;/h2-20H,21H2,1H3;1-15H;2-10H,1H3;3*1-9H,(H,14,15);2-5H,6H2,1H3;1-4H;1H;;2*1H2/q+1;;;;;;;;;+1;;/p-2/b;;6-5+;2*5-4+;5-4-;;;;;;.
What are the key properties of lithium;(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;methyl 3-[(E)-2-thiophen-3-ylethenyl]benzoate;thiophene-3-carbaldehyde;3-[(Z)-2-thiophen-3-ylethenyl]benzoic acid;bis(3-[(E)-2-thiophen-3-ylethenyl]benzoic acid);triphenylphosphane;bromide;hydroxide;hydrate?
lithium;(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;methyl 3-[(E)-2-thiophen-3-ylethenyl]benzoate;thiophene-3-carbaldehyde;3-[(Z)-2-thiophen-3-ylethenyl]benzoic acid;bis(3-[(E)-2-thiophen-3-ylethenyl]benzoic acid);triphenylphosphane;bromide;hydroxide;hydrate has a molecular weight of 2072.02 g/mol, XLogP of 19.90, 24 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;methyl 3-[(E)-2-thiophen-3-ylethenyl]benzoate;thiophene-3-carbaldehyde;3-[(Z)-2-thiophen-3-ylethenyl]benzoic acid;bis(3-[(E)-2-thiophen-3-ylethenyl]benzoic acid);triphenylphosphane;bromide;hydroxide;hydrate is sourced from PubChem (CID 165069833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).