4-tert-butyl-2-[5-tert-butyl-3-(5-tert-butyl-2-carboxyphenyl)sulfanyl-2-carboxyphenyl]sulfanyl-6-(5-tert-butyl-2-carboxyphenyl)sulfanylbenzoic acid

C44H50O8S3 — CID 101436302

IUPAC4-tert-butyl-2-[5-tert-butyl-3-(5-tert-butyl-2-carboxyphenyl)sulfanyl-2-carboxyphenyl]sulfanyl-6-(5-tert-butyl-2-carboxyphenyl)sulfanylbenzoic acid
SMILESCC(C)(C)c1ccc(C(=O)O)c(Sc2cc(C(C)(C)C)cc(Sc3cc(C(C)(C)C)cc(Sc4cc(C(C)(C)C)ccc4C(=O)O)c3C(=O)O)c2C(=O)O)c1
InChIInChI=1S/C44H50O8S3/c1-41(2,3)23-13-15-27(37(45)46)29(17-23)53-31-19-25(43(7,8)9)21-33(35(31)39(49)50)55-34-22-26(44(10,11)12)20-32(36(34)40(51)52)54-30-18-24(42(4,5)6)14-16-28(30)38(47)48/h13-22H,1-12H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)
InChIKeyVIVIHUUAHCNVGD-UHFFFAOYSA-N
MW803.08 g/mol
LogP12.12
Rot. Bonds10

About 4-tert-butyl-2-[5-tert-butyl-3-(5-tert-butyl-2-carboxyphenyl)sulfanyl-2-carboxyphenyl]sulfanyl-6-(5-tert-butyl-2-carboxyphenyl)sulfanylbenzoic acid

4-tert-butyl-2-[5-tert-butyl-3-(5-tert-butyl-2-carboxyphenyl)sulfanyl-2-carboxyphenyl]sulfanyl-6-(5-tert-butyl-2-carboxyphenyl)sulfanylbenzoic acid (PubChem CID 101436302) has the molecular formula C44H50O8S3 and a molecular weight of 803.08 g/mol. Its IUPAC name is 4-tert-butyl-2-[5-tert-butyl-3-(5-tert-butyl-2-carboxyphenyl)sulfanyl-2-carboxyphenyl]sulfanyl-6-(5-tert-butyl-2-carboxyphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-tert-butyl-2-[5-tert-butyl-3-(5-tert-butyl-2-carboxyphenyl)sulfanyl-2-carboxyphenyl]sulfanyl-6-(5-tert-butyl-2-carboxyphenyl)sulfanylbenzoic acid
PubChem CID101436302
Molecular FormulaC44H50O8S3
Molecular Weight803.08 g/mol
Exact Mass802.27
IUPAC Name4-tert-butyl-2-[5-tert-butyl-3-(5-tert-butyl-2-carboxyphenyl)sulfanyl-2-carboxyphenyl]sulfanyl-6-(5-tert-butyl-2-carboxyphenyl)sulfanylbenzoic acid
SMILESCC(C)(C)c1ccc(C(=O)O)c(Sc2cc(C(C)(C)C)cc(Sc3cc(C(C)(C)C)cc(Sc4cc(C(C)(C)C)ccc4C(=O)O)c3C(=O)O)c2C(=O)O)c1
InChIInChI=1S/C44H50O8S3/c1-41(2,3)23-13-15-27(37(45)46)29(17-23)53-31-19-25(43(7,8)9)21-33(35(31)39(49)50)55-34-22-26(44(10,11)12)20-32(36(34)40(51)52)54-30-18-24(42(4,5)6)14-16-28(30)38(47)48/h13-22H,1-12H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)
InChIKeyVIVIHUUAHCNVGD-UHFFFAOYSA-N
XLogP12.12
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.08
LogP ≤ 512.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-tert-butyl-2-[5-tert-butyl-3-(5-tert-butyl-2-carboxyphenyl)sulfanyl-2-carboxyphenyl]sulfanyl-6-(5-tert-butyl-2-carboxyphenyl)sulfanylbenzoic acid with MolForge

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Related Compounds

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2-benzoyl-4-tert-butylbenzoic acid
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5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid
CID 114896229
4-tert-butyl-2-(2-methylphenyl)benzoic acid
CID 20627859
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CID 82493916
3-(4-tert-butyl-2-methylphenyl)-2-methyl-3-oxopropanoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[5-tert-butyl-3-(5-tert-butyl-2-carboxyphenyl)sulfanyl-2-carboxyphenyl]sulfanyl-6-(5-tert-butyl-2-carboxyphenyl)sulfanylbenzoic acid?
The IUPAC name of 4-tert-butyl-2-[5-tert-butyl-3-(5-tert-butyl-2-carboxyphenyl)sulfanyl-2-carboxyphenyl]sulfanyl-6-(5-tert-butyl-2-carboxyphenyl)sulfanylbenzoic acid (CID 101436302) is 4-tert-butyl-2-[5-tert-butyl-3-(5-tert-butyl-2-carboxyphenyl)sulfanyl-2-carboxyphenyl]sulfanyl-6-(5-tert-butyl-2-carboxyphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-tert-butyl-2-[5-tert-butyl-3-(5-tert-butyl-2-carboxyphenyl)sulfanyl-2-carboxyphenyl]sulfanyl-6-(5-tert-butyl-2-carboxyphenyl)sulfanylbenzoic acid?
The canonical SMILES for 4-tert-butyl-2-[5-tert-butyl-3-(5-tert-butyl-2-carboxyphenyl)sulfanyl-2-carboxyphenyl]sulfanyl-6-(5-tert-butyl-2-carboxyphenyl)sulfanylbenzoic acid is CC(C)(C)c1ccc(C(=O)O)c(Sc2cc(C(C)(C)C)cc(Sc3cc(C(C)(C)C)cc(Sc4cc(C(C)(C)C)ccc4C(=O)O)c3C(=O)O)c2C(=O)O)c1.
What is the InChIKey of 4-tert-butyl-2-[5-tert-butyl-3-(5-tert-butyl-2-carboxyphenyl)sulfanyl-2-carboxyphenyl]sulfanyl-6-(5-tert-butyl-2-carboxyphenyl)sulfanylbenzoic acid?
The InChIKey is VIVIHUUAHCNVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50O8S3/c1-41(2,3)23-13-15-27(37(45)46)29(17-23)53-31-19-25(43(7,8)9)21-33(35(31)39(49)50)55-34-22-26(44(10,11)12)20-32(36(34)40(51)52)54-30-18-24(42(4,5)6)14-16-28(30)38(47)48/h13-22H,1-12H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52).
What are the key properties of 4-tert-butyl-2-[5-tert-butyl-3-(5-tert-butyl-2-carboxyphenyl)sulfanyl-2-carboxyphenyl]sulfanyl-6-(5-tert-butyl-2-carboxyphenyl)sulfanylbenzoic acid?
4-tert-butyl-2-[5-tert-butyl-3-(5-tert-butyl-2-carboxyphenyl)sulfanyl-2-carboxyphenyl]sulfanyl-6-(5-tert-butyl-2-carboxyphenyl)sulfanylbenzoic acid has a molecular weight of 803.08 g/mol, XLogP of 12.12, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[5-tert-butyl-3-(5-tert-butyl-2-carboxyphenyl)sulfanyl-2-carboxyphenyl]sulfanyl-6-(5-tert-butyl-2-carboxyphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 101436302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).