4-[4-bis[4-(4-carboxyphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoic acid;methyl 4-[4-bis[4-(4-methoxycarbonylphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoate

C105H108B2O12 — CID 157211788

IUPAC4-[4-bis[4-(4-carboxyphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoic acid;methyl 4-[4-bis[4-(4-methoxycarbonylphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C)c(C)c(B(c3c(C)c(C)c(-c4ccc(C(=O)OC)cc4)c(C)c3C)c3c(C)c(C)c(-c4ccc(C(=O)OC)cc4)c(C)c3C)c(C)c2C)cc1.Cc1c(C)c(-c2ccc(C(=O)O)cc2)c(C)c(C)c1B(c1c(C)c(C)c(-c2ccc(C(=O)O)cc2)c(C)c1C)c1c(C)c(C)c(-c2ccc(C(=O)O)cc2)c(C)c1C
InChIInChI=1S/C54H57BO6.C51H51BO6/c1-28-34(7)49(35(8)29(2)46(28)40-16-22-43(23-17-40)52(56)59-13)55(50-36(9)30(3)47(31(4)37(50)10)41-18-24-44(25-19-41)53(57)60-14)51-38(11)32(5)48(33(6)39(51)12)42-20-26-45(27-21-42)54(58)61-15;1-25-31(7)46(32(8)26(2)43(25)37-13-19-40(20-14-37)49(53)54)52(47-33(9)27(3)44(28(4)34(47)10)38-15-21-41(22-16-38)50(55)56)48-35(11)29(5)45(30(6)36(48)12)39-17-23-42(24-18-39)51(57)58/h16-27H,1-15H3;13-24H,1-12H3,(H,53,54)(H,55,56)(H,57,58)
InChIKeyARYXIQVBRKFFTR-UHFFFAOYSA-N
MW1583.63 g/mol
LogP20.26
Rot. Bonds18

About 4-[4-bis[4-(4-carboxyphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoic acid;methyl 4-[4-bis[4-(4-methoxycarbonylphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoate

4-[4-bis[4-(4-carboxyphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoic acid;methyl 4-[4-bis[4-(4-methoxycarbonylphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoate (PubChem CID 157211788) has the molecular formula C105H108B2O12 and a molecular weight of 1583.63 g/mol. Its IUPAC name is 4-[4-bis[4-(4-carboxyphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoic acid;methyl 4-[4-bis[4-(4-methoxycarbonylphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoate.

Molecular Properties

Compound Name4-[4-bis[4-(4-carboxyphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoic acid;methyl 4-[4-bis[4-(4-methoxycarbonylphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoate
PubChem CID157211788
Molecular FormulaC105H108B2O12
Molecular Weight1583.63 g/mol
Exact Mass1582.80
IUPAC Name4-[4-bis[4-(4-carboxyphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoic acid;methyl 4-[4-bis[4-(4-methoxycarbonylphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C)c(C)c(B(c3c(C)c(C)c(-c4ccc(C(=O)OC)cc4)c(C)c3C)c3c(C)c(C)c(-c4ccc(C(=O)OC)cc4)c(C)c3C)c(C)c2C)cc1.Cc1c(C)c(-c2ccc(C(=O)O)cc2)c(C)c(C)c1B(c1c(C)c(C)c(-c2ccc(C(=O)O)cc2)c(C)c1C)c1c(C)c(C)c(-c2ccc(C(=O)O)cc2)c(C)c1C
InChIInChI=1S/C54H57BO6.C51H51BO6/c1-28-34(7)49(35(8)29(2)46(28)40-16-22-43(23-17-40)52(56)59-13)55(50-36(9)30(3)47(31(4)37(50)10)41-18-24-44(25-19-41)53(57)60-14)51-38(11)32(5)48(33(6)39(51)12)42-20-26-45(27-21-42)54(58)61-15;1-25-31(7)46(32(8)26(2)43(25)37-13-19-40(20-14-37)49(53)54)52(47-33(9)27(3)44(28(4)34(47)10)38-15-21-41(22-16-38)50(55)56)48-35(11)29(5)45(30(6)36(48)12)39-17-23-42(24-18-39)51(57)58/h16-27H,1-15H3;13-24H,1-12H3,(H,53,54)(H,55,56)(H,57,58)
InChIKeyARYXIQVBRKFFTR-UHFFFAOYSA-N
XLogP20.26
TPSA190.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001583.63
LogP ≤ 520.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-bis[4-(4-carboxyphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoic acid;methyl 4-[4-bis[4-(4-methoxycarbonylphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoate with MolForge

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Related Compounds

4-(4-carboxyphenyl)-2,3,5,6-tetramethylbenzoic acid;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159517517
CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
methyl 4-methylbenzoate
CID 7455
methyl 4-methylbenzoate
CID 91113291
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate
CID 177490253
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470

Frequently Asked Questions

What is the IUPAC name of 4-[4-bis[4-(4-carboxyphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoic acid;methyl 4-[4-bis[4-(4-methoxycarbonylphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoate?
The IUPAC name of 4-[4-bis[4-(4-carboxyphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoic acid;methyl 4-[4-bis[4-(4-methoxycarbonylphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoate (CID 157211788) is 4-[4-bis[4-(4-carboxyphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoic acid;methyl 4-[4-bis[4-(4-methoxycarbonylphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoate.
What is the SMILES notation for 4-[4-bis[4-(4-carboxyphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoic acid;methyl 4-[4-bis[4-(4-methoxycarbonylphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoate?
The canonical SMILES for 4-[4-bis[4-(4-carboxyphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoic acid;methyl 4-[4-bis[4-(4-methoxycarbonylphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoate is COC(=O)c1ccc(-c2c(C)c(C)c(B(c3c(C)c(C)c(-c4ccc(C(=O)OC)cc4)c(C)c3C)c3c(C)c(C)c(-c4ccc(C(=O)OC)cc4)c(C)c3C)c(C)c2C)cc1.Cc1c(C)c(-c2ccc(C(=O)O)cc2)c(C)c(C)c1B(c1c(C)c(C)c(-c2ccc(C(=O)O)cc2)c(C)c1C)c1c(C)c(C)c(-c2ccc(C(=O)O)cc2)c(C)c1C.
What is the InChIKey of 4-[4-bis[4-(4-carboxyphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoic acid;methyl 4-[4-bis[4-(4-methoxycarbonylphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoate?
The InChIKey is ARYXIQVBRKFFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H57BO6.C51H51BO6/c1-28-34(7)49(35(8)29(2)46(28)40-16-22-43(23-17-40)52(56)59-13)55(50-36(9)30(3)47(31(4)37(50)10)41-18-24-44(25-19-41)53(57)60-14)51-38(11)32(5)48(33(6)39(51)12)42-20-26-45(27-21-42)54(58)61-15;1-25-31(7)46(32(8)26(2)43(25)37-13-19-40(20-14-37)49(53)54)52(47-33(9)27(3)44(28(4)34(47)10)38-15-21-41(22-16-38)50(55)56)48-35(11)29(5)45(30(6)36(48)12)39-17-23-42(24-18-39)51(57)58/h16-27H,1-15H3;13-24H,1-12H3,(H,53,54)(H,55,56)(H,57,58).
What are the key properties of 4-[4-bis[4-(4-carboxyphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoic acid;methyl 4-[4-bis[4-(4-methoxycarbonylphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoate?
4-[4-bis[4-(4-carboxyphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoic acid;methyl 4-[4-bis[4-(4-methoxycarbonylphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoate has a molecular weight of 1583.63 g/mol, XLogP of 20.26, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bis[4-(4-carboxyphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoic acid;methyl 4-[4-bis[4-(4-methoxycarbonylphenyl)-2,3,5,6-tetramethylphenyl]boranyl-2,3,5,6-tetramethylphenyl]benzoate is sourced from PubChem (CID 157211788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).