1-docos-1-ynyl-3-[1-(3-docos-1-ynylphenyl)-3-methylundecyl]benzene

C68H114 — CID 173180854

IUPAC1-docos-1-ynyl-3-[1-(3-docos-1-ynylphenyl)-3-methylundecyl]benzene
SMILESCCCCCCCCCCCCCCCCCCCCC#Cc1cccc(C(CC(C)CCCCCCCC)c2cccc(C#CCCCCCCCCCCCCCCCCCCCC)c2)c1
InChIInChI=1S/C68H114/c1-5-8-11-14-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-49-54-64-56-51-58-66(61-64)68(60-63(4)53-48-45-16-13-10-7-3)67-59-52-57-65(62-67)55-50-47-44-42-40-38-36-34-32-30-28-26-24-22-20-18-15-12-9-6-2/h51-52,56-59,61-63,68H,5-48,53,60H2,1-4H3
InChIKeyJJLWNUSPFGTQCF-UHFFFAOYSA-N
MW931.66 g/mol
LogP23.16
Rot. Bonds47

About 1-docos-1-ynyl-3-[1-(3-docos-1-ynylphenyl)-3-methylundecyl]benzene

1-docos-1-ynyl-3-[1-(3-docos-1-ynylphenyl)-3-methylundecyl]benzene (PubChem CID 173180854) has the molecular formula C68H114 and a molecular weight of 931.66 g/mol. Its IUPAC name is 1-docos-1-ynyl-3-[1-(3-docos-1-ynylphenyl)-3-methylundecyl]benzene.

Molecular Properties

Compound Name1-docos-1-ynyl-3-[1-(3-docos-1-ynylphenyl)-3-methylundecyl]benzene
PubChem CID173180854
Molecular FormulaC68H114
Molecular Weight931.66 g/mol
Exact Mass930.89
IUPAC Name1-docos-1-ynyl-3-[1-(3-docos-1-ynylphenyl)-3-methylundecyl]benzene
SMILESCCCCCCCCCCCCCCCCCCCCC#Cc1cccc(C(CC(C)CCCCCCCC)c2cccc(C#CCCCCCCCCCCCCCCCCCCCC)c2)c1
InChIInChI=1S/C68H114/c1-5-8-11-14-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-49-54-64-56-51-58-66(61-64)68(60-63(4)53-48-45-16-13-10-7-3)67-59-52-57-65(62-67)55-50-47-44-42-40-38-36-34-32-30-28-26-24-22-20-18-15-12-9-6-2/h51-52,56-59,61-63,68H,5-48,53,60H2,1-4H3
InChIKeyJJLWNUSPFGTQCF-UHFFFAOYSA-N
XLogP23.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds47
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.66
LogP ≤ 523.16
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

(3-methyl-1-phenyldodecyl)benzene
CID 91396098
tridec-1-ynylbenzene
CID 19991064
(2S)-2-amino-1-(3-dodec-1-ynylphenyl)propane-1,3-diol
CID 57059061
N-hydroxy-2-(3-oct-1-ynylphenyl)-2-phenylacetamide
CID 135320296
ethane;non-1-ynylbenzene
CID 143616673
1-bromo-3-non-1-ynylbenzene
CID 155367802
1-non-1-ynyl-4-propan-2-ylbenzene
CID 146003569
N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide
CID 18373000
[(2R)-2-amino-1-(3-dodec-1-ynylphenyl)-3-hydroxypropyl] acetate
CID 57074500
3-methyl-1-phenylundecan-1-amine
CID 174237329
[2-(carboxyoxymethyl)-5-(3-oct-1-ynylphenoxy)pentyl] hydrogen carbonate
CID 70446708
3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid
CID 70447170

Frequently Asked Questions

What is the IUPAC name of 1-docos-1-ynyl-3-[1-(3-docos-1-ynylphenyl)-3-methylundecyl]benzene?
The IUPAC name of 1-docos-1-ynyl-3-[1-(3-docos-1-ynylphenyl)-3-methylundecyl]benzene (CID 173180854) is 1-docos-1-ynyl-3-[1-(3-docos-1-ynylphenyl)-3-methylundecyl]benzene.
What is the SMILES notation for 1-docos-1-ynyl-3-[1-(3-docos-1-ynylphenyl)-3-methylundecyl]benzene?
The canonical SMILES for 1-docos-1-ynyl-3-[1-(3-docos-1-ynylphenyl)-3-methylundecyl]benzene is CCCCCCCCCCCCCCCCCCCCC#Cc1cccc(C(CC(C)CCCCCCCC)c2cccc(C#CCCCCCCCCCCCCCCCCCCCC)c2)c1.
What is the InChIKey of 1-docos-1-ynyl-3-[1-(3-docos-1-ynylphenyl)-3-methylundecyl]benzene?
The InChIKey is JJLWNUSPFGTQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H114/c1-5-8-11-14-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-49-54-64-56-51-58-66(61-64)68(60-63(4)53-48-45-16-13-10-7-3)67-59-52-57-65(62-67)55-50-47-44-42-40-38-36-34-32-30-28-26-24-22-20-18-15-12-9-6-2/h51-52,56-59,61-63,68H,5-48,53,60H2,1-4H3.
What are the key properties of 1-docos-1-ynyl-3-[1-(3-docos-1-ynylphenyl)-3-methylundecyl]benzene?
1-docos-1-ynyl-3-[1-(3-docos-1-ynylphenyl)-3-methylundecyl]benzene has a molecular weight of 931.66 g/mol, XLogP of 23.16, 47 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-docos-1-ynyl-3-[1-(3-docos-1-ynylphenyl)-3-methylundecyl]benzene is sourced from PubChem (CID 173180854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).