1,3-didecyl-5-(3,5-didecylphenyl)benzene

C52H90 — CID 150677432

IUPAC1,3-didecyl-5-(3,5-didecylphenyl)benzene
SMILESCCCCCCCCCCc1cc(CCCCCCCCCC)cc(-c2cc(CCCCCCCCCC)cc(CCCCCCCCCC)c2)c1
InChIInChI=1S/C52H90/c1-5-9-13-17-21-25-29-33-37-47-41-48(38-34-30-26-22-18-14-10-6-2)44-51(43-47)52-45-49(39-35-31-27-23-19-15-11-7-3)42-50(46-52)40-36-32-28-24-20-16-12-8-4/h41-46H,5-40H2,1-4H3
InChIKeyJHEJWUBAHHNFET-UHFFFAOYSA-N
MW715.29 g/mol
LogP18.09
Rot. Bonds37

About 1,3-didecyl-5-(3,5-didecylphenyl)benzene

1,3-didecyl-5-(3,5-didecylphenyl)benzene (PubChem CID 150677432) has the molecular formula C52H90 and a molecular weight of 715.29 g/mol. Its IUPAC name is 1,3-didecyl-5-(3,5-didecylphenyl)benzene.

Molecular Properties

Compound Name1,3-didecyl-5-(3,5-didecylphenyl)benzene
PubChem CID150677432
Molecular FormulaC52H90
Molecular Weight715.29 g/mol
Exact Mass714.70
IUPAC Name1,3-didecyl-5-(3,5-didecylphenyl)benzene
SMILESCCCCCCCCCCc1cc(CCCCCCCCCC)cc(-c2cc(CCCCCCCCCC)cc(CCCCCCCCCC)c2)c1
InChIInChI=1S/C52H90/c1-5-9-13-17-21-25-29-33-37-47-41-48(38-34-30-26-22-18-14-10-6-2)44-51(43-47)52-45-49(39-35-31-27-23-19-15-11-7-3)42-50(46-52)40-36-32-28-24-20-16-12-8-4/h41-46H,5-40H2,1-4H3
InChIKeyJHEJWUBAHHNFET-UHFFFAOYSA-N
XLogP18.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds37
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.29
LogP ≤ 518.09
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

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CID 58289216
2-octylazulene
CID 101406191
(3,5-dihexylphenyl)methanamine
CID 174558763
1-ethyl-3-heptyl-5-propylbenzene
CID 141210303
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
1,3-di(tetradecyl)benzene
CID 91053224
(3,5-dioctylphenyl)-trimethylsilane
CID 156630407
1,3,5-tris[(E)-2-(3,5-dihexylphenyl)ethenyl]benzene
CID 101355748
1,3-bis(3-hexyl-5-methylphenyl)-5-iodobenzene
CID 122546399
[2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide
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Frequently Asked Questions

What is the IUPAC name of 1,3-didecyl-5-(3,5-didecylphenyl)benzene?
The IUPAC name of 1,3-didecyl-5-(3,5-didecylphenyl)benzene (CID 150677432) is 1,3-didecyl-5-(3,5-didecylphenyl)benzene.
What is the SMILES notation for 1,3-didecyl-5-(3,5-didecylphenyl)benzene?
The canonical SMILES for 1,3-didecyl-5-(3,5-didecylphenyl)benzene is CCCCCCCCCCc1cc(CCCCCCCCCC)cc(-c2cc(CCCCCCCCCC)cc(CCCCCCCCCC)c2)c1.
What is the InChIKey of 1,3-didecyl-5-(3,5-didecylphenyl)benzene?
The InChIKey is JHEJWUBAHHNFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H90/c1-5-9-13-17-21-25-29-33-37-47-41-48(38-34-30-26-22-18-14-10-6-2)44-51(43-47)52-45-49(39-35-31-27-23-19-15-11-7-3)42-50(46-52)40-36-32-28-24-20-16-12-8-4/h41-46H,5-40H2,1-4H3.
What are the key properties of 1,3-didecyl-5-(3,5-didecylphenyl)benzene?
1,3-didecyl-5-(3,5-didecylphenyl)benzene has a molecular weight of 715.29 g/mol, XLogP of 18.09, 37 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-didecyl-5-(3,5-didecylphenyl)benzene is sourced from PubChem (CID 150677432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).