2,2,3,3-tetrakis[2-tert-butyl-4-(5-tert-butyl-2-methyl-4-sulfanylphenyl)-5-methylphenyl]dodecanedioic acid

C100H134O4S4 — CID 19990089

IUPAC2,2,3,3-tetrakis[2-tert-butyl-4-(5-tert-butyl-2-methyl-4-sulfanylphenyl)-5-methylphenyl]dodecanedioic acid
SMILESCc1cc(S)c(C(C)(C)C)cc1-c1cc(C(C)(C)C)c(C(CCCCCCCCC(=O)O)(c2cc(C)c(-c3cc(C(C)(C)C)c(S)cc3C)cc2C(C)(C)C)C(C(=O)O)(c2cc(C)c(-c3cc(C(C)(C)C)c(S)cc3C)cc2C(C)(C)C)c2cc(C)c(-c3cc(C(C)(C)C)c(S)cc3C)cc2C(C)(C)C)cc1C
InChIInChI=1S/C100H134O4S4/c1-57-41-77(73(91(9,10)11)49-65(57)69-53-81(95(21,22)23)85(105)45-61(69)5)99(40-38-36-34-33-35-37-39-89(101)102,78-42-58(2)66(50-74(78)92(12,13)14)70-54-82(96(24,25)26)86(106)46-62(70)6)100(90(103)104,79-43-59(3)67(51-75(79)93(15,16)17)71-55-83(97(27,28)29)87(107)47-63(71)7)80-44-60(4)68(52-76(80)94(18,19)20)72-56-84(98(30,31)32)88(108)48-64(72)8/h41-56,105-108H,33-40H2,1-32H3,(H,101,102)(H,103,104)
InChIKeyOWEAEJUVXULGDQ-UHFFFAOYSA-N
MW1528.44 g/mol
LogP28.92
Rot. Bonds19

About 2,2,3,3-tetrakis[2-tert-butyl-4-(5-tert-butyl-2-methyl-4-sulfanylphenyl)-5-methylphenyl]dodecanedioic acid

2,2,3,3-tetrakis[2-tert-butyl-4-(5-tert-butyl-2-methyl-4-sulfanylphenyl)-5-methylphenyl]dodecanedioic acid (PubChem CID 19990089) has the molecular formula C100H134O4S4 and a molecular weight of 1528.44 g/mol. Its IUPAC name is 2,2,3,3-tetrakis[2-tert-butyl-4-(5-tert-butyl-2-methyl-4-sulfanylphenyl)-5-methylphenyl]dodecanedioic acid.

Molecular Properties

Compound Name2,2,3,3-tetrakis[2-tert-butyl-4-(5-tert-butyl-2-methyl-4-sulfanylphenyl)-5-methylphenyl]dodecanedioic acid
PubChem CID19990089
Molecular FormulaC100H134O4S4
Molecular Weight1528.44 g/mol
Exact Mass1526.92
IUPAC Name2,2,3,3-tetrakis[2-tert-butyl-4-(5-tert-butyl-2-methyl-4-sulfanylphenyl)-5-methylphenyl]dodecanedioic acid
SMILESCc1cc(S)c(C(C)(C)C)cc1-c1cc(C(C)(C)C)c(C(CCCCCCCCC(=O)O)(c2cc(C)c(-c3cc(C(C)(C)C)c(S)cc3C)cc2C(C)(C)C)C(C(=O)O)(c2cc(C)c(-c3cc(C(C)(C)C)c(S)cc3C)cc2C(C)(C)C)c2cc(C)c(-c3cc(C(C)(C)C)c(S)cc3C)cc2C(C)(C)C)cc1C
InChIInChI=1S/C100H134O4S4/c1-57-41-77(73(91(9,10)11)49-65(57)69-53-81(95(21,22)23)85(105)45-61(69)5)99(40-38-36-34-33-35-37-39-89(101)102,78-42-58(2)66(50-74(78)92(12,13)14)70-54-82(96(24,25)26)86(106)46-62(70)6)100(90(103)104,79-43-59(3)67(51-75(79)93(15,16)17)71-55-83(97(27,28)29)87(107)47-63(71)7)80-44-60(4)68(52-76(80)94(18,19)20)72-56-84(98(30,31)32)88(108)48-64(72)8/h41-56,105-108H,33-40H2,1-32H3,(H,101,102)(H,103,104)
InChIKeyOWEAEJUVXULGDQ-UHFFFAOYSA-N
XLogP28.92
TPSA74.60 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001528.44
LogP ≤ 528.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-4,5-dimethylbenzenethiol
CID 69417288
2,12-dimethyl-2,12-bis(2-methylphenyl)-7-oxotridecanedioic acid
CID 142135678
6,6-bis(sulfanyl)heptanoic acid
CID 91355522
2,2-dimethylicosanedioic acid
CID 87760954
2,2-dimethyloctanedioic acid
CID 21225473
4-(4-tert-butyl-5-hydroxy-2-methylphenyl)butanoic acid
CID 117379432
18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid
CID 153384876
cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)
CID 56844010
14-hydroxy-14-methylpentadecanoic acid
CID 548142
6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc
CID 56844104
7,7-dimethyloctanoic acid;mercury
CID 159526990
7,7-dimethyloctanoic acid;hafnium
CID 174685338

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrakis[2-tert-butyl-4-(5-tert-butyl-2-methyl-4-sulfanylphenyl)-5-methylphenyl]dodecanedioic acid?
The IUPAC name of 2,2,3,3-tetrakis[2-tert-butyl-4-(5-tert-butyl-2-methyl-4-sulfanylphenyl)-5-methylphenyl]dodecanedioic acid (CID 19990089) is 2,2,3,3-tetrakis[2-tert-butyl-4-(5-tert-butyl-2-methyl-4-sulfanylphenyl)-5-methylphenyl]dodecanedioic acid.
What is the SMILES notation for 2,2,3,3-tetrakis[2-tert-butyl-4-(5-tert-butyl-2-methyl-4-sulfanylphenyl)-5-methylphenyl]dodecanedioic acid?
The canonical SMILES for 2,2,3,3-tetrakis[2-tert-butyl-4-(5-tert-butyl-2-methyl-4-sulfanylphenyl)-5-methylphenyl]dodecanedioic acid is Cc1cc(S)c(C(C)(C)C)cc1-c1cc(C(C)(C)C)c(C(CCCCCCCCC(=O)O)(c2cc(C)c(-c3cc(C(C)(C)C)c(S)cc3C)cc2C(C)(C)C)C(C(=O)O)(c2cc(C)c(-c3cc(C(C)(C)C)c(S)cc3C)cc2C(C)(C)C)c2cc(C)c(-c3cc(C(C)(C)C)c(S)cc3C)cc2C(C)(C)C)cc1C.
What is the InChIKey of 2,2,3,3-tetrakis[2-tert-butyl-4-(5-tert-butyl-2-methyl-4-sulfanylphenyl)-5-methylphenyl]dodecanedioic acid?
The InChIKey is OWEAEJUVXULGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H134O4S4/c1-57-41-77(73(91(9,10)11)49-65(57)69-53-81(95(21,22)23)85(105)45-61(69)5)99(40-38-36-34-33-35-37-39-89(101)102,78-42-58(2)66(50-74(78)92(12,13)14)70-54-82(96(24,25)26)86(106)46-62(70)6)100(90(103)104,79-43-59(3)67(51-75(79)93(15,16)17)71-55-83(97(27,28)29)87(107)47-63(71)7)80-44-60(4)68(52-76(80)94(18,19)20)72-56-84(98(30,31)32)88(108)48-64(72)8/h41-56,105-108H,33-40H2,1-32H3,(H,101,102)(H,103,104).
What are the key properties of 2,2,3,3-tetrakis[2-tert-butyl-4-(5-tert-butyl-2-methyl-4-sulfanylphenyl)-5-methylphenyl]dodecanedioic acid?
2,2,3,3-tetrakis[2-tert-butyl-4-(5-tert-butyl-2-methyl-4-sulfanylphenyl)-5-methylphenyl]dodecanedioic acid has a molecular weight of 1528.44 g/mol, XLogP of 28.92, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrakis[2-tert-butyl-4-(5-tert-butyl-2-methyl-4-sulfanylphenyl)-5-methylphenyl]dodecanedioic acid is sourced from PubChem (CID 19990089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).