1,4-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene

C36H26 — CID 101132302

IUPAC1,4-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene
SMILESC(#Cc1ccc(Cc2ccc(Cc3ccc(C#Cc4ccccc4)cc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C36H26/c1-3-7-29(8-4-1)11-13-31-15-19-33(20-16-31)27-35-23-25-36(26-24-35)28-34-21-17-32(18-22-34)14-12-30-9-5-2-6-10-30/h1-10,15-26H,27-28H2
InChIKeyOPYKNVMNOPCROZ-UHFFFAOYSA-N
MW458.60 g/mol
LogP7.67
Rot. Bonds4

About 1,4-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene

1,4-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene (PubChem CID 101132302) has the molecular formula C36H26 and a molecular weight of 458.60 g/mol. Its IUPAC name is 1,4-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene.

Molecular Properties

Compound Name1,4-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene
PubChem CID101132302
Molecular FormulaC36H26
Molecular Weight458.60 g/mol
Exact Mass458.20
IUPAC Name1,4-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene
SMILESC(#Cc1ccc(Cc2ccc(Cc3ccc(C#Cc4ccccc4)cc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C36H26/c1-3-7-29(8-4-1)11-13-31-15-19-33(20-16-31)27-35-23-25-36(26-24-35)28-34-21-17-32(18-22-34)14-12-30-9-5-2-6-10-30/h1-10,15-26H,27-28H2
InChIKeyOPYKNVMNOPCROZ-UHFFFAOYSA-N
XLogP7.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene
CID 159007625
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
1,4-dimethyl-2,5-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene
CID 101132301
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
4-[[4-[(4-hydroxyphenyl)methyl]-5-(2-phenylethynyl)-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methyl]phenol
CID 130211166
2-[[4-(2-phenylethynyl)phenyl]methyl]benzoic acid
CID 142972034
formaldehyde;[4-(2-phenylethynyl)phenyl]methanamine
CID 174387079
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
1-fluoro-4-[2-[3-[(4-fluorophenyl)methyl]phenyl]ethynyl]benzene
CID 142261528
phenyl(113C)methylbenzene
CID 11194569
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene?
The IUPAC name of 1,4-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene (CID 101132302) is 1,4-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene.
What is the SMILES notation for 1,4-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene?
The canonical SMILES for 1,4-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene is C(#Cc1ccc(Cc2ccc(Cc3ccc(C#Cc4ccccc4)cc3)cc2)cc1)c1ccccc1.
What is the InChIKey of 1,4-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene?
The InChIKey is OPYKNVMNOPCROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26/c1-3-7-29(8-4-1)11-13-31-15-19-33(20-16-31)27-35-23-25-36(26-24-35)28-34-21-17-32(18-22-34)14-12-30-9-5-2-6-10-30/h1-10,15-26H,27-28H2.
What are the key properties of 1,4-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene?
1,4-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene has a molecular weight of 458.60 g/mol, XLogP of 7.67, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene is sourced from PubChem (CID 101132302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).