1-(2-decyltetradecyl)-4-[2-[4-(2-decyltetradecyl)phenyl]ethynyl]benzene

C62H106 — CID 71404252

IUPAC1-(2-decyltetradecyl)-4-[2-[4-(2-decyltetradecyl)phenyl]ethynyl]benzene
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cc1ccc(C#Cc2ccc(CC(CCCCCCCCCC)CCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C62H106/c1-5-9-13-17-21-25-27-31-35-39-43-59(41-37-33-29-23-19-15-11-7-3)55-61-51-47-57(48-52-61)45-46-58-49-53-62(54-50-58)56-60(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h47-54,59-60H,5-44,55-56H2,1-4H3
InChIKeyXYYUIGVJGIQWPT-UHFFFAOYSA-N
MW851.53 g/mol
LogP21.09
Rot. Bonds44

About 1-(2-decyltetradecyl)-4-[2-[4-(2-decyltetradecyl)phenyl]ethynyl]benzene

1-(2-decyltetradecyl)-4-[2-[4-(2-decyltetradecyl)phenyl]ethynyl]benzene (PubChem CID 71404252) has the molecular formula C62H106 and a molecular weight of 851.53 g/mol. Its IUPAC name is 1-(2-decyltetradecyl)-4-[2-[4-(2-decyltetradecyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-(2-decyltetradecyl)-4-[2-[4-(2-decyltetradecyl)phenyl]ethynyl]benzene
PubChem CID71404252
Molecular FormulaC62H106
Molecular Weight851.53 g/mol
Exact Mass850.83
IUPAC Name1-(2-decyltetradecyl)-4-[2-[4-(2-decyltetradecyl)phenyl]ethynyl]benzene
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cc1ccc(C#Cc2ccc(CC(CCCCCCCCCC)CCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C62H106/c1-5-9-13-17-21-25-27-31-35-39-43-59(41-37-33-29-23-19-15-11-7-3)55-61-51-47-57(48-52-61)45-46-58-49-53-62(54-50-58)56-60(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h47-54,59-60H,5-44,55-56H2,1-4H3
InChIKeyXYYUIGVJGIQWPT-UHFFFAOYSA-N
XLogP21.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds44
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.53
LogP ≤ 521.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hexyldecyl)aniline
CID 68751283
4-(2-butyltetradecyl)phenol
CID 70630098
4-[2-(sulfanylmethyl)tridecyl]benzonitrile
CID 21492436
4-(2-butylheptyl)phenol
CID 118370129
1-chloro-4-[2-(chloromethyl)octyl]benzene
CID 66034614
1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767194
2-benzyltetradecylbenzene
CID 22920205
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-[2-(chloromethyl)octyl]-4-fluorobenzene
CID 66034373
1-[2-(chloromethyl)heptyl]-4-methylbenzene
CID 66033261
1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767251
1-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene
CID 139767207

Frequently Asked Questions

What is the IUPAC name of 1-(2-decyltetradecyl)-4-[2-[4-(2-decyltetradecyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-(2-decyltetradecyl)-4-[2-[4-(2-decyltetradecyl)phenyl]ethynyl]benzene (CID 71404252) is 1-(2-decyltetradecyl)-4-[2-[4-(2-decyltetradecyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-(2-decyltetradecyl)-4-[2-[4-(2-decyltetradecyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-(2-decyltetradecyl)-4-[2-[4-(2-decyltetradecyl)phenyl]ethynyl]benzene is CCCCCCCCCCCCC(CCCCCCCCCC)Cc1ccc(C#Cc2ccc(CC(CCCCCCCCCC)CCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-(2-decyltetradecyl)-4-[2-[4-(2-decyltetradecyl)phenyl]ethynyl]benzene?
The InChIKey is XYYUIGVJGIQWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H106/c1-5-9-13-17-21-25-27-31-35-39-43-59(41-37-33-29-23-19-15-11-7-3)55-61-51-47-57(48-52-61)45-46-58-49-53-62(54-50-58)56-60(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h47-54,59-60H,5-44,55-56H2,1-4H3.
What are the key properties of 1-(2-decyltetradecyl)-4-[2-[4-(2-decyltetradecyl)phenyl]ethynyl]benzene?
1-(2-decyltetradecyl)-4-[2-[4-(2-decyltetradecyl)phenyl]ethynyl]benzene has a molecular weight of 851.53 g/mol, XLogP of 21.09, 44 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-decyltetradecyl)-4-[2-[4-(2-decyltetradecyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 71404252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).