4-[(E)-2-[2,5-bis[2-(4-tert-butylphenyl)ethynyl]-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol

C46H42O2 — CID 102319621

IUPAC4-[(E)-2-[2,5-bis[2-(4-tert-butylphenyl)ethynyl]-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol
SMILESCC(C)(C)c1ccc(C#Cc2cc(/C=C/c3ccc(O)cc3)c(C#Cc3ccc(C(C)(C)C)cc3)cc2/C=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C46H42O2/c1-45(2,3)41-23-11-33(12-24-41)7-19-37-31-40(22-10-36-17-29-44(48)30-18-36)38(20-8-34-13-25-42(26-14-34)46(4,5)6)32-39(37)21-9-35-15-27-43(47)28-16-35/h9-18,21-32,47-48H,1-6H3/b21-9+,22-10+
InChIKeyVAAANKJWVJQWIZ-VGENTYGXSA-N
MW626.84 g/mol
LogP10.83
Rot. Bonds4

About 4-[(E)-2-[2,5-bis[2-(4-tert-butylphenyl)ethynyl]-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol

4-[(E)-2-[2,5-bis[2-(4-tert-butylphenyl)ethynyl]-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol (PubChem CID 102319621) has the molecular formula C46H42O2 and a molecular weight of 626.84 g/mol. Its IUPAC name is 4-[(E)-2-[2,5-bis[2-(4-tert-butylphenyl)ethynyl]-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol.

Molecular Properties

Compound Name4-[(E)-2-[2,5-bis[2-(4-tert-butylphenyl)ethynyl]-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol
PubChem CID102319621
Molecular FormulaC46H42O2
Molecular Weight626.84 g/mol
Exact Mass626.32
IUPAC Name4-[(E)-2-[2,5-bis[2-(4-tert-butylphenyl)ethynyl]-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol
SMILESCC(C)(C)c1ccc(C#Cc2cc(/C=C/c3ccc(O)cc3)c(C#Cc3ccc(C(C)(C)C)cc3)cc2/C=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C46H42O2/c1-45(2,3)41-23-11-33(12-24-41)7-19-37-31-40(22-10-36-17-29-44(48)30-18-36)38(20-8-34-13-25-42(26-14-34)46(4,5)6)32-39(37)21-9-35-15-27-43(47)28-16-35/h9-18,21-32,47-48H,1-6H3/b21-9+,22-10+
InChIKeyVAAANKJWVJQWIZ-VGENTYGXSA-N
XLogP10.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.84
LogP ≤ 510.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-2-(4-tert-butylphenyl)ethenyl]benzene-1,3-diol
CID 71454329
1,4-bis[(Z)-2-(4-tert-butylphenyl)ethenyl]benzene
CID 102332044
4-[tris[3-methyl-4-(2-phenylethynyl)phenyl]methyl]phenol
CID 15439638
1-(trifluoromethyl)-4-[(E)-2-[4-[2-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 59221378
4-tert-butylphenol;titanium
CID 20801499
bis(4-tert-butylphenol);zirconium
CID 87864994
4-tert-butylphenol;cobalt
CID 174380967
4-tert-butylphenol;nickel
CID 162056786
1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(4-tert-butylphenyl)ethynyl]benzene
CID 44520678
4-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline
CID 102264095
1-(2-phenylethynyl)-4-[(Z)-2-[4-(2-phenylethynyl)phenyl]ethenyl]benzene
CID 5379616
[3,5-bis[2-(4-tert-butylphenyl)ethynyl]phenyl]boronic acid
CID 86087482

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2,5-bis[2-(4-tert-butylphenyl)ethynyl]-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol?
The IUPAC name of 4-[(E)-2-[2,5-bis[2-(4-tert-butylphenyl)ethynyl]-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol (CID 102319621) is 4-[(E)-2-[2,5-bis[2-(4-tert-butylphenyl)ethynyl]-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol.
What is the SMILES notation for 4-[(E)-2-[2,5-bis[2-(4-tert-butylphenyl)ethynyl]-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol?
The canonical SMILES for 4-[(E)-2-[2,5-bis[2-(4-tert-butylphenyl)ethynyl]-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol is CC(C)(C)c1ccc(C#Cc2cc(/C=C/c3ccc(O)cc3)c(C#Cc3ccc(C(C)(C)C)cc3)cc2/C=C/c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[2,5-bis[2-(4-tert-butylphenyl)ethynyl]-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol?
The InChIKey is VAAANKJWVJQWIZ-VGENTYGXSA-N. The full InChI is InChI=1S/C46H42O2/c1-45(2,3)41-23-11-33(12-24-41)7-19-37-31-40(22-10-36-17-29-44(48)30-18-36)38(20-8-34-13-25-42(26-14-34)46(4,5)6)32-39(37)21-9-35-15-27-43(47)28-16-35/h9-18,21-32,47-48H,1-6H3/b21-9+,22-10+.
What are the key properties of 4-[(E)-2-[2,5-bis[2-(4-tert-butylphenyl)ethynyl]-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol?
4-[(E)-2-[2,5-bis[2-(4-tert-butylphenyl)ethynyl]-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol has a molecular weight of 626.84 g/mol, XLogP of 10.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2,5-bis[2-(4-tert-butylphenyl)ethynyl]-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol is sourced from PubChem (CID 102319621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).