4-[tris[3-methyl-4-(2-phenylethynyl)phenyl]methyl]phenol

C52H38O — CID 15439638

IUPAC4-[tris[3-methyl-4-(2-phenylethynyl)phenyl]methyl]phenol
SMILESCc1cc(C(c2ccc(O)cc2)(c2ccc(C#Cc3ccccc3)c(C)c2)c2ccc(C#Cc3ccccc3)c(C)c2)ccc1C#Cc1ccccc1
InChIInChI=1S/C52H38O/c1-38-35-48(28-25-44(38)22-19-41-13-7-4-8-14-41)52(47-31-33-51(53)34-32-47,49-29-26-45(39(2)36-49)23-20-42-15-9-5-10-16-42)50-30-27-46(40(3)37-50)24-21-43-17-11-6-12-18-43/h4-18,25-37,53H,1-3H3
InChIKeyGPTOWTNBBWLIOX-UHFFFAOYSA-N
MW678.88 g/mol
LogP10.90
Rot. Bonds4

About 4-[tris[3-methyl-4-(2-phenylethynyl)phenyl]methyl]phenol

4-[tris[3-methyl-4-(2-phenylethynyl)phenyl]methyl]phenol (PubChem CID 15439638) has the molecular formula C52H38O and a molecular weight of 678.88 g/mol. Its IUPAC name is 4-[tris[3-methyl-4-(2-phenylethynyl)phenyl]methyl]phenol.

Molecular Properties

Compound Name4-[tris[3-methyl-4-(2-phenylethynyl)phenyl]methyl]phenol
PubChem CID15439638
Molecular FormulaC52H38O
Molecular Weight678.88 g/mol
Exact Mass678.29
IUPAC Name4-[tris[3-methyl-4-(2-phenylethynyl)phenyl]methyl]phenol
SMILESCc1cc(C(c2ccc(O)cc2)(c2ccc(C#Cc3ccccc3)c(C)c2)c2ccc(C#Cc3ccccc3)c(C)c2)ccc1C#Cc1ccccc1
InChIInChI=1S/C52H38O/c1-38-35-48(28-25-44(38)22-19-41-13-7-4-8-14-41)52(47-31-33-51(53)34-32-47,49-29-26-45(39(2)36-49)23-20-42-15-9-5-10-16-42)50-30-27-46(40(3)37-50)24-21-43-17-11-6-12-18-43/h4-18,25-37,53H,1-3H3
InChIKeyGPTOWTNBBWLIOX-UHFFFAOYSA-N
XLogP10.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.88
LogP ≤ 510.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(1,2,3,4,5,6-13C6)cyclohexatrienyl-(4-hydroxyphenyl)-phenylmethyl]phenol
CID 171380903
CID 173002480
CID 173002480
4-[(E)-2-[2,5-bis[2-(4-tert-butylphenyl)ethynyl]-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol
CID 102319621
methyl 3-methyl-4-(2-phenylethynyl)benzoate
CID 122226326
2-methyl-4-(2-phenylethynyl)phenol
CID 59263622
1,3-bis(prop-1-ynyl)-5-[2-[4-[tris[4-[2-[3,5-bis(prop-1-ynyl)phenyl]ethynyl]phenyl]methyl]phenyl]ethynyl]benzene
CID 177106593
2-ethyl-5-(2-phenylethynyl)benzene-1,3-diol
CID 122603261
4-[(3,4-dihydroxyphenyl)-diphenylmethyl]benzene-1,2-diol
CID 59253853
4-[(4-hydroxy-2,6-dimethylphenyl)-diphenylmethyl]-3,5-dimethylphenol
CID 139721839
3-methyl-4-(2-phenylethynyl)thiophene
CID 163488633
4-[[4-[(4-hydroxyphenyl)methyl]-5-(2-phenylethynyl)-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl]phenol
CID 130211166
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469

Frequently Asked Questions

What is the IUPAC name of 4-[tris[3-methyl-4-(2-phenylethynyl)phenyl]methyl]phenol?
The IUPAC name of 4-[tris[3-methyl-4-(2-phenylethynyl)phenyl]methyl]phenol (CID 15439638) is 4-[tris[3-methyl-4-(2-phenylethynyl)phenyl]methyl]phenol.
What is the SMILES notation for 4-[tris[3-methyl-4-(2-phenylethynyl)phenyl]methyl]phenol?
The canonical SMILES for 4-[tris[3-methyl-4-(2-phenylethynyl)phenyl]methyl]phenol is Cc1cc(C(c2ccc(O)cc2)(c2ccc(C#Cc3ccccc3)c(C)c2)c2ccc(C#Cc3ccccc3)c(C)c2)ccc1C#Cc1ccccc1.
What is the InChIKey of 4-[tris[3-methyl-4-(2-phenylethynyl)phenyl]methyl]phenol?
The InChIKey is GPTOWTNBBWLIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38O/c1-38-35-48(28-25-44(38)22-19-41-13-7-4-8-14-41)52(47-31-33-51(53)34-32-47,49-29-26-45(39(2)36-49)23-20-42-15-9-5-10-16-42)50-30-27-46(40(3)37-50)24-21-43-17-11-6-12-18-43/h4-18,25-37,53H,1-3H3.
What are the key properties of 4-[tris[3-methyl-4-(2-phenylethynyl)phenyl]methyl]phenol?
4-[tris[3-methyl-4-(2-phenylethynyl)phenyl]methyl]phenol has a molecular weight of 678.88 g/mol, XLogP of 10.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tris[3-methyl-4-(2-phenylethynyl)phenyl]methyl]phenol is sourced from PubChem (CID 15439638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).