CID 167637526

C86H98B2Br5Cl2K2LiNO29S — CID 167637526

IUPAC—
SMILESCC(=O)C(C)Cl.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2oc(C)c(C)c2c1.COC(=O)c1cc(Br)c2oc(C)c(C)c2c1.COC(=O)c1ccc(O)c(Br)c1.COC(=O)c1ccc(OC(C)C(C)=O)c(Br)c1.Cc1oc2c(Br)cc(CO)cc2c1C.Cl.NCc1cccc(B(O)O)c1.O=CO[O-].O=S(=O)(O)O.[B].[H-].[H-].[K+].[K+].[Li+]
InChIInChI=1S/C21H21BrO4.C12H13BrO4.C12H11BrO3.C11H11BrO2.C10H12O3.C8H7BrO3.C7H10BNO2.C4H7ClO.CH2O3.B.ClH.2K.Li.H2O4S.2H/c1-4-24-20(23)11-16-7-5-6-8-19(16)25-12-15-9-17-13(2)14(3)26-21(17)18(22)10-15;1-7(14)8(2)17-11-5-4-9(6-10(11)13)12(15)16-3;1-6-7(2)16-11-9(6)4-8(5-10(11)13)12(14)15-3;1-6-7(2)14-11-9(6)3-8(5-13)4-10(11)12;1-2-13-10(12)7-8-5-3-4-6-9(8)11;1-12-8(11)5-2-3-7(10)6(9)4-5;9-5-6-2-1-3-7(4-6)8(10)11;1-3(5)4(2)6;2-1-4-3;;;;;;1-5(2,3)4;;/h5-10H,4,11-12H2,1-3H3;4-6,8H,1-3H3;4-5H,1-3H3;3-4,13H,5H2,1-2H3;3-6,11H,2,7H2,1H3;2-4,10H,1H3;1-4,10-11H,5,9H2;3H,1-2H3;1,3H;;1H;;;;(H2,1,2,3,4);;/q;;;;;;;;;;;3*+1;;2*-1/p-1
InChIKeyAMUJYCVCVSIPQY-UHFFFAOYSA-M
MW2218.96 g/mol
LogP7.52
Rot. Bonds20

About CID 167637526

CID 167637526 (PubChem CID 167637526) has the molecular formula C86H98B2Br5Cl2K2LiNO29S and a molecular weight of 2218.96 g/mol.

Molecular Properties

Compound NameCID 167637526
PubChem CID167637526
Molecular FormulaC86H98B2Br5Cl2K2LiNO29S
Molecular Weight2218.96 g/mol
Exact Mass2212.09
IUPAC Name—
SMILESCC(=O)C(C)Cl.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2oc(C)c(C)c2c1.COC(=O)c1cc(Br)c2oc(C)c(C)c2c1.COC(=O)c1ccc(O)c(Br)c1.COC(=O)c1ccc(OC(C)C(C)=O)c(Br)c1.Cc1oc2c(Br)cc(CO)cc2c1C.Cl.NCc1cccc(B(O)O)c1.O=CO[O-].O=S(=O)(O)O.[B].[H-].[H-].[K+].[K+].[Li+]
InChIInChI=1S/C21H21BrO4.C12H13BrO4.C12H11BrO3.C11H11BrO2.C10H12O3.C8H7BrO3.C7H10BNO2.C4H7ClO.CH2O3.B.ClH.2K.Li.H2O4S.2H/c1-4-24-20(23)11-16-7-5-6-8-19(16)25-12-15-9-17-13(2)14(3)26-21(17)18(22)10-15;1-7(14)8(2)17-11-5-4-9(6-10(11)13)12(15)16-3;1-6-7(2)16-11-9(6)4-8(5-10(11)13)12(14)15-3;1-6-7(2)14-11-9(6)3-8(5-13)4-10(11)12;1-2-13-10(12)7-8-5-3-4-6-9(8)11;1-12-8(11)5-2-3-7(10)6(9)4-5;9-5-6-2-1-3-7(4-6)8(10)11;1-3(5)4(2)6;2-1-4-3;;;;;;1-5(2,3)4;;/h5-10H,4,11-12H2,1-3H3;4-6,8H,1-3H3;4-5H,1-3H3;3-4,13H,5H2,1-2H3;3-6,11H,2,7H2,1H3;2-4,10H,1H3;1-4,10-11H,5,9H2;3H,1-2H3;1,3H;;1H;;;;(H2,1,2,3,4);;/q;;;;;;;;;;;3*+1;;2*-1/p-1
InChIKeyAMUJYCVCVSIPQY-UHFFFAOYSA-M
XLogP7.52
TPSA474.65 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002218.96
LogP ≤ 57.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze CID 167637526 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 167668082
CID 167668082
CID 167680589
CID 167680589
lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride
CID 167617122
CID 167629127
CID 167629127
lithium;dipotassium;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid;[3-(aminomethyl)-2-fluorophenyl]boronic acid;7-bromo-5-(bromomethyl)-1-benzofuran;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;hydride;oxido formate;hydroxide;hydrochloride
CID 157166455
ethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate
CID 139561061
lithium;dipotassium;2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-carbaldehyde;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-5-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-benzofuran;7-bromo-5-(bromomethyl)-1-benzofuran;ethanol;ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;ethyl 2-[6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate;hydride;6-hydroxy-1-benzofuran-5-carbaldehyde;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydroxide;dihydrochloride
CID 167658234
CID 167619354
CID 167619354
lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;hydroxide
CID 159691109
[3-(aminomethyl)phenyl]boronic acid;(7-bromo-2-fluoro-1-benzofuran-5-yl)methanol;ethanol;ethyl 2-[2-[(7-bromo-2-fluoro-1-benzofuran-5-yl)methoxy]-4-ethylphenyl]acetate;ethyl 2-(4-ethyl-2-hydroxyphenyl)acetate;ethyl 2-(4-ethyl-2-methylphenyl)acetate;4-ethyl-2-methylbenzaldehyde;4-ethyl-2-methyl-1-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]benzene;methylsulfanyl(methylsulfinyl)methane;tribromoborane;dihydrochloride
CID 159170615
lithium;dipotassium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;dichloropalladium;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydride;methane;oxido formate;bis(triphenylphosphane);hydroxide;hydrochloride
CID 162196591
methyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate
CID 139560138

Frequently Asked Questions

What is the IUPAC name of CID 167637526?
The IUPAC name of CID 167637526 (CID 167637526) is not available.
What is the SMILES notation for CID 167637526?
The canonical SMILES for CID 167637526 is CC(=O)C(C)Cl.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2oc(C)c(C)c2c1.COC(=O)c1cc(Br)c2oc(C)c(C)c2c1.COC(=O)c1ccc(O)c(Br)c1.COC(=O)c1ccc(OC(C)C(C)=O)c(Br)c1.Cc1oc2c(Br)cc(CO)cc2c1C.Cl.NCc1cccc(B(O)O)c1.O=CO[O-].O=S(=O)(O)O.[B].[H-].[H-].[K+].[K+].[Li+].
What is the InChIKey of CID 167637526?
The InChIKey is AMUJYCVCVSIPQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21BrO4.C12H13BrO4.C12H11BrO3.C11H11BrO2.C10H12O3.C8H7BrO3.C7H10BNO2.C4H7ClO.CH2O3.B.ClH.2K.Li.H2O4S.2H/c1-4-24-20(23)11-16-7-5-6-8-19(16)25-12-15-9-17-13(2)14(3)26-21(17)18(22)10-15;1-7(14)8(2)17-11-5-4-9(6-10(11)13)12(15)16-3;1-6-7(2)16-11-9(6)4-8(5-10(11)13)12(14)15-3;1-6-7(2)14-11-9(6)3-8(5-13)4-10(11)12;1-2-13-10(12)7-8-5-3-4-6-9(8)11;1-12-8(11)5-2-3-7(10)6(9)4-5;9-5-6-2-1-3-7(4-6)8(10)11;1-3(5)4(2)6;2-1-4-3;;;;;;1-5(2,3)4;;/h5-10H,4,11-12H2,1-3H3;4-6,8H,1-3H3;4-5H,1-3H3;3-4,13H,5H2,1-2H3;3-6,11H,2,7H2,1H3;2-4,10H,1H3;1-4,10-11H,5,9H2;3H,1-2H3;1,3H;;1H;;;;(H2,1,2,3,4);;/q;;;;;;;;;;;3*+1;;2*-1/p-1.
What are the key properties of CID 167637526?
CID 167637526 has a molecular weight of 2218.96 g/mol, XLogP of 7.52, 20 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167637526 is sourced from PubChem (CID 167637526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).