1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene

C60H106 — CID 21436596

IUPAC1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene
SMILESCCCCCCCCCCCCCCCCc1ccc(C(CCCCCCCCCCCCCCC)c2ccc(CCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C60H106/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-56-48-52-58(53-49-56)60(47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)59-54-50-57(51-55-59)46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h48-55,60H,4-47H2,1-3H3
InChIKeyHDBLACGKGUSDCC-UHFFFAOYSA-N
MW827.51 g/mol
LogP21.35
Rot. Bonds46

About 1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene

1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene (PubChem CID 21436596) has the molecular formula C60H106 and a molecular weight of 827.51 g/mol. Its IUPAC name is 1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene.

Molecular Properties

Compound Name1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene
PubChem CID21436596
Molecular FormulaC60H106
Molecular Weight827.51 g/mol
Exact Mass826.83
IUPAC Name1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene
SMILESCCCCCCCCCCCCCCCCc1ccc(C(CCCCCCCCCCCCCCC)c2ccc(CCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C60H106/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-56-48-52-58(53-49-56)60(47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)59-54-50-57(51-55-59)46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h48-55,60H,4-47H2,1-3H3
InChIKeyHDBLACGKGUSDCC-UHFFFAOYSA-N
XLogP21.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds46
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.51
LogP ≤ 521.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[4-[14-[4-[1-(4-aminophenyl)dodecyl]phenyl]tetradecyl]phenyl]dodecyl]aniline
CID 22921067
4-[1-[4-[12-[4-[1-(4-aminophenyl)decyl]phenyl]dodecyl]phenyl]decyl]aniline
CID 22921197
4-[1-[4-[18-[4-[1-(4-aminophenyl)hexyl]phenyl]octadecyl]phenyl]hexyl]aniline
CID 22919132
4-[1-[4-[9-[4-[1-(4-aminophenyl)undecyl]phenyl]nonyl]phenyl]undecyl]aniline
CID 22919480
4-[1-[4-[5-[4-[1-(4-aminophenyl)hexyl]phenyl]pentyl]phenyl]hexyl]aniline
CID 22920456
4-[1-[4-[13-[4-[1-(4-aminophenyl)nonyl]phenyl]tridecyl]phenyl]nonyl]aniline
CID 22920846
4-[1-(4-heptylphenyl)heptyl]benzoic acid
CID 67568318
4-[1-[4-[11-[4-[1-(4-aminophenyl)pentyl]phenyl]undecyl]phenyl]pentyl]aniline
CID 22919313
1-(5-methyl-1-phenylhexyl)-4-pentylbenzene
CID 123286485
4-[1-[4-[15-[4-[1-(4-aminophenyl)butyl]phenyl]pentadecyl]phenyl]butyl]aniline
CID 22919336
1-(8-methylnonyl)-4-pentylbenzene
CID 158864216
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene?
The IUPAC name of 1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene (CID 21436596) is 1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene.
What is the SMILES notation for 1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene?
The canonical SMILES for 1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene is CCCCCCCCCCCCCCCCc1ccc(C(CCCCCCCCCCCCCCC)c2ccc(CCCCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene?
The InChIKey is HDBLACGKGUSDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H106/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-56-48-52-58(53-49-56)60(47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)59-54-50-57(51-55-59)46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h48-55,60H,4-47H2,1-3H3.
What are the key properties of 1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene?
1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene has a molecular weight of 827.51 g/mol, XLogP of 21.35, 46 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene is sourced from PubChem (CID 21436596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).