2-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(2-methylphenyl)thiophen-3-ol

C45H54OS — CID 164782084

IUPAC2-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(2-methylphenyl)thiophen-3-ol
SMILESCc1ccccc1-c1csc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)c1O
InChIInChI=1S/C45H54OS/c1-28-16-14-15-17-38(28)39-27-47-41(40(39)46)33-19-29(31-21-34(42(2,3)4)25-35(22-31)43(5,6)7)18-30(20-33)32-23-36(44(8,9)10)26-37(24-32)45(11,12)13/h14-27,46H,1-13H3
InChIKeyJTJWGWVZBFQYMU-UHFFFAOYSA-N
MW642.99 g/mol
LogP13.62
Rot. Bonds4

About 2-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(2-methylphenyl)thiophen-3-ol

2-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(2-methylphenyl)thiophen-3-ol (PubChem CID 164782084) has the molecular formula C45H54OS and a molecular weight of 642.99 g/mol. Its IUPAC name is 2-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(2-methylphenyl)thiophen-3-ol.

Molecular Properties

Compound Name2-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(2-methylphenyl)thiophen-3-ol
PubChem CID164782084
Molecular FormulaC45H54OS
Molecular Weight642.99 g/mol
Exact Mass642.39
IUPAC Name2-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(2-methylphenyl)thiophen-3-ol
SMILESCc1ccccc1-c1csc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)c1O
InChIInChI=1S/C45H54OS/c1-28-16-14-15-17-38(28)39-27-47-41(40(39)46)33-19-29(31-21-34(42(2,3)4)25-35(22-31)43(5,6)7)18-30(20-33)32-23-36(44(8,9)10)26-37(24-32)45(11,12)13/h14-27,46H,1-13H3
InChIKeyJTJWGWVZBFQYMU-UHFFFAOYSA-N
XLogP13.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.99
LogP ≤ 513.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

[2-[5-(3,5-ditert-butylphenyl)-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-(3,5-ditert-butylphenyl)-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene
CID 153493750
1-(2-methylphenyl)-3,5-bis(3-tritylphenyl)benzene
CID 171724234
[2-[5-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-(4-hydroxythiophen-3-yl)phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene
CID 153493811
ethane;1,3,5-tris(2-methylphenyl)benzene
CID 157145659
2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]propan-2-ol
CID 116966687
4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-(3,5-ditert-butylphenyl)-2-hydroxyphenyl]thiophen-3-ol
CID 172627159
[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]-[4-[2-[5-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-hydroxythiophen-3-yl]phenyl]oxoniobutyl]oxidanium;hafnium;methanidylbenzene
CID 153493768
4-tert-butyl-2-(2-methylphenyl)benzoic acid
CID 20627859
[2-[2-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]phenyl]boronic acid
CID 175206253
4-[[4-hydroxy-3,5-bis(2-methylphenyl)phenyl]methyl]-2,6-bis(2-methylphenyl)phenol
CID 66780854
1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)benzene;phosphorous acid
CID 162262845
2-carbazol-9-yl-4-[2-[4-[2-(5-carbazol-9-yl-4-hydroxythiophen-3-yl)phenoxy]butoxy]phenyl]thiophen-3-ol;2-(2,6-ditert-butylanthracen-9-yl)-4-[2-[4-[2-[5-(2,6-ditert-butylanthracen-9-yl)-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol;2-(3,5-ditert-butylphenyl)-4-[2-[4-[2-[5-(3,5-ditert-butylphenyl)-4-hydroxythiophen-3-yl]phenoxy]butoxy]phenyl]thiophen-3-ol;4-(3,5-ditert-butylphenyl)-2-[2-[4-[2-[4-(3,5-ditert-butylphenyl)-3-hydroxythiophen-2-yl]phenoxy]butoxy]phenyl]thiophen-3-ol;2-[2-[4-[2-[3-hydroxy-4-(2,4,6-trimethylphenyl)thiophen-2-yl]phenoxy]butoxy]phenyl]-4-(2,4,6-trimethylphenyl)thiophen-3-ol;2-[2-[4-[2-[3-hydroxy-4-[2,4,6-tri(propan-2-yl)phenyl]thiophen-2-yl]phenoxy]butoxy]phenyl]-4-[2,4,6-tri(propan-2-yl)phenyl]thiophen-3-ol
CID 162155207

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(2-methylphenyl)thiophen-3-ol?
The IUPAC name of 2-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(2-methylphenyl)thiophen-3-ol (CID 164782084) is 2-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(2-methylphenyl)thiophen-3-ol.
What is the SMILES notation for 2-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(2-methylphenyl)thiophen-3-ol?
The canonical SMILES for 2-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(2-methylphenyl)thiophen-3-ol is Cc1ccccc1-c1csc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)c1O.
What is the InChIKey of 2-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(2-methylphenyl)thiophen-3-ol?
The InChIKey is JTJWGWVZBFQYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54OS/c1-28-16-14-15-17-38(28)39-27-47-41(40(39)46)33-19-29(31-21-34(42(2,3)4)25-35(22-31)43(5,6)7)18-30(20-33)32-23-36(44(8,9)10)26-37(24-32)45(11,12)13/h14-27,46H,1-13H3.
What are the key properties of 2-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(2-methylphenyl)thiophen-3-ol?
2-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(2-methylphenyl)thiophen-3-ol has a molecular weight of 642.99 g/mol, XLogP of 13.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-4-(2-methylphenyl)thiophen-3-ol is sourced from PubChem (CID 164782084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).