1-[3,5-bis[3,5-bis(3,5-ditert-butylphenyl)-2-ethenylphenyl]phenyl]prop-2-en-1-ol

C81H102O — CID 87386886

IUPAC1-[3,5-bis[3,5-bis(3,5-ditert-butylphenyl)-2-ethenylphenyl]phenyl]prop-2-en-1-ol
SMILESC=Cc1c(-c2cc(-c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3C=C)cc(C(O)C=C)c2)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C81H102O/c1-28-67-69(42-52(50-34-59(74(4,5)6)46-60(35-50)75(7,8)9)44-71(67)56-38-63(78(16,17)18)48-64(39-56)79(19,20)21)54-31-55(33-58(32-54)73(82)30-3)70-43-53(51-36-61(76(10,11)12)47-62(37-51)77(13,14)15)45-72(68(70)29-2)57-40-65(80(22,23)24)49-66(41-57)81(25,26)27/h28-49,73,82H,1-3H2,4-27H3
InChIKeyXGRCFSPZDHXBAT-UHFFFAOYSA-N
MW1091.71 g/mol
LogP23.57
Rot. Bonds10

About 1-[3,5-bis[3,5-bis(3,5-ditert-butylphenyl)-2-ethenylphenyl]phenyl]prop-2-en-1-ol

1-[3,5-bis[3,5-bis(3,5-ditert-butylphenyl)-2-ethenylphenyl]phenyl]prop-2-en-1-ol (PubChem CID 87386886) has the molecular formula C81H102O and a molecular weight of 1091.71 g/mol. Its IUPAC name is 1-[3,5-bis[3,5-bis(3,5-ditert-butylphenyl)-2-ethenylphenyl]phenyl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[3,5-bis[3,5-bis(3,5-ditert-butylphenyl)-2-ethenylphenyl]phenyl]prop-2-en-1-ol
PubChem CID87386886
Molecular FormulaC81H102O
Molecular Weight1091.71 g/mol
Exact Mass1090.79
IUPAC Name1-[3,5-bis[3,5-bis(3,5-ditert-butylphenyl)-2-ethenylphenyl]phenyl]prop-2-en-1-ol
SMILESC=Cc1c(-c2cc(-c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3C=C)cc(C(O)C=C)c2)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C81H102O/c1-28-67-69(42-52(50-34-59(74(4,5)6)46-60(35-50)75(7,8)9)44-71(67)56-38-63(78(16,17)18)48-64(39-56)79(19,20)21)54-31-55(33-58(32-54)73(82)30-3)70-43-53(51-36-61(76(10,11)12)47-62(37-51)77(13,14)15)45-72(68(70)29-2)57-40-65(80(22,23)24)49-66(41-57)81(25,26)27/h28-49,73,82H,1-3H2,4-27H3
InChIKeyXGRCFSPZDHXBAT-UHFFFAOYSA-N
XLogP23.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.71
LogP ≤ 523.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[3,5-bis[3,5-bis(3,5-ditert-butylphenyl)-2-ethenylphenyl]phenyl]prop-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Pyrenemethanol
CID 104977
Benzo(a)pyrene-7,8-dihydrodiol
CID 25892
12-Methylbenz(a)anthracene-7-methanol
CID 11285
Benzo(a)pyrene-6-methanol
CID 30544
7-Hydroxy-7,8,9,10-tetrahydrobenzo(a)pyrene
CID 97714
1-(1-Pyrenyl)ethanol
CID 119118
2-Pyrenemethanol
CID 146932
3-(5'-{2-[3,4-Bis(Hydroxymethyl)phenyl]ethyl}-2'-Methyl-2-Propylbiphenyl-4-Yl)pentan-3-Ol
CID 9847095
alpha-Phenyl[1,1'-biphenyl]-4-methanol
CID 95512
BENZO(a)PYRENE-4,5-DIOL, 4,5-DIHYDRO-, cis-
CID 40086
7-Methylbenz(a)anthracene-12-methanol
CID 11284
rel-(3R,4R)-3,4-Dihydro-7,12-dimethylbenz(a)anthracene-3,4-diol
CID 156317

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[3,5-bis(3,5-ditert-butylphenyl)-2-ethenylphenyl]phenyl]prop-2-en-1-ol?
The IUPAC name of 1-[3,5-bis[3,5-bis(3,5-ditert-butylphenyl)-2-ethenylphenyl]phenyl]prop-2-en-1-ol (CID 87386886) is 1-[3,5-bis[3,5-bis(3,5-ditert-butylphenyl)-2-ethenylphenyl]phenyl]prop-2-en-1-ol.
What is the SMILES notation for 1-[3,5-bis[3,5-bis(3,5-ditert-butylphenyl)-2-ethenylphenyl]phenyl]prop-2-en-1-ol?
The canonical SMILES for 1-[3,5-bis[3,5-bis(3,5-ditert-butylphenyl)-2-ethenylphenyl]phenyl]prop-2-en-1-ol is C=Cc1c(-c2cc(-c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3C=C)cc(C(O)C=C)c2)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 1-[3,5-bis[3,5-bis(3,5-ditert-butylphenyl)-2-ethenylphenyl]phenyl]prop-2-en-1-ol?
The InChIKey is XGRCFSPZDHXBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H102O/c1-28-67-69(42-52(50-34-59(74(4,5)6)46-60(35-50)75(7,8)9)44-71(67)56-38-63(78(16,17)18)48-64(39-56)79(19,20)21)54-31-55(33-58(32-54)73(82)30-3)70-43-53(51-36-61(76(10,11)12)47-62(37-51)77(13,14)15)45-72(68(70)29-2)57-40-65(80(22,23)24)49-66(41-57)81(25,26)27/h28-49,73,82H,1-3H2,4-27H3.
What are the key properties of 1-[3,5-bis[3,5-bis(3,5-ditert-butylphenyl)-2-ethenylphenyl]phenyl]prop-2-en-1-ol?
1-[3,5-bis[3,5-bis(3,5-ditert-butylphenyl)-2-ethenylphenyl]phenyl]prop-2-en-1-ol has a molecular weight of 1091.71 g/mol, XLogP of 23.57, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[3,5-bis(3,5-ditert-butylphenyl)-2-ethenylphenyl]phenyl]prop-2-en-1-ol is sourced from PubChem (CID 87386886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).