methanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid

C60H66O9 — CID 139147300

IUPACmethanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
SMILESCC(C)(C)c1ccc(-c2c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(=O)O)cc2)cc1.CO.CO.CO
InChIInChI=1S/C57H54O6.3CH4O/c1-55(2,3)43-28-22-37(23-29-43)49-46(34-10-16-40(17-11-34)52(58)59)50(38-24-30-44(31-25-38)56(4,5)6)48(36-14-20-42(21-15-36)54(62)63)51(39-26-32-45(33-27-39)57(7,8)9)47(49)35-12-18-41(19-13-35)53(60)61;3*1-2/h10-33H,1-9H3,(H,58,59)(H,60,61)(H,62,63);3*2H,1H3
InChIKeyWIYNIWWVEGJHAR-UHFFFAOYSA-N
MW931.18 g/mol
LogP13.50
Rot. Bonds9

About methanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid

methanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid (PubChem CID 139147300) has the molecular formula C60H66O9 and a molecular weight of 931.18 g/mol. Its IUPAC name is methanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Namemethanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
PubChem CID139147300
Molecular FormulaC60H66O9
Molecular Weight931.18 g/mol
Exact Mass930.47
IUPAC Namemethanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
SMILESCC(C)(C)c1ccc(-c2c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(=O)O)cc2)cc1.CO.CO.CO
InChIInChI=1S/C57H54O6.3CH4O/c1-55(2,3)43-28-22-37(23-29-43)49-46(34-10-16-40(17-11-34)52(58)59)50(38-24-30-44(31-25-38)56(4,5)6)48(36-14-20-42(21-15-36)54(62)63)51(39-26-32-45(33-27-39)57(7,8)9)47(49)35-12-18-41(19-13-35)53(60)61;3*1-2/h10-33H,1-9H3,(H,58,59)(H,60,61)(H,62,63);3*2H,1H3
InChIKeyWIYNIWWVEGJHAR-UHFFFAOYSA-N
XLogP13.50
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.18
LogP ≤ 513.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze methanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid with MolForge

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Related Compounds

4-tert-butylbenzoic acid;copper
CID 67780260
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
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CID 175176965
CID 175176965
4-[5-(4-tert-butylphenyl)-1H-pyrrol-2-yl]benzoic acid
CID 170555585
4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid
CID 158031845
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
CID 140865930
4-[2,5,6-tris(4-carboxyphenyl)thieno[3,2-b]thiophen-3-yl]benzoic acid
CID 170899498
4-[2,5-dibromo-3,4,6-tris(4-carboxyphenyl)phenyl]benzoic acid
CID 101494786
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CID 157428380
4-amino-3-(4-tert-butylphenyl)benzoic acid
CID 82305590

Frequently Asked Questions

What is the IUPAC name of methanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid?
The IUPAC name of methanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid (CID 139147300) is methanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid.
What is the SMILES notation for methanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid?
The canonical SMILES for methanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid is CC(C)(C)c1ccc(-c2c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(=O)O)cc2)cc1.CO.CO.CO.
What is the InChIKey of methanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid?
The InChIKey is WIYNIWWVEGJHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54O6.3CH4O/c1-55(2,3)43-28-22-37(23-29-43)49-46(34-10-16-40(17-11-34)52(58)59)50(38-24-30-44(31-25-38)56(4,5)6)48(36-14-20-42(21-15-36)54(62)63)51(39-26-32-45(33-27-39)57(7,8)9)47(49)35-12-18-41(19-13-35)53(60)61;3*1-2/h10-33H,1-9H3,(H,58,59)(H,60,61)(H,62,63);3*2H,1H3.
What are the key properties of methanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid?
methanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid has a molecular weight of 931.18 g/mol, XLogP of 13.50, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid is sourced from PubChem (CID 139147300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).