1,2,3-trimethyl-5-[4-(4-pentylphenyl)phenyl]benzene

C26H30 — CID 20683488

IUPAC1,2,3-trimethyl-5-[4-(4-pentylphenyl)phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(-c3cc(C)c(C)c(C)c3)cc2)cc1
InChIInChI=1S/C26H30/c1-5-6-7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)26-17-19(2)21(4)20(3)18-26/h9-18H,5-8H2,1-4H3
InChIKeyIBJXMFLPNQWRLL-UHFFFAOYSA-N
MW342.53 g/mol
LogP7.68
Rot. Bonds6

About 1,2,3-trimethyl-5-[4-(4-pentylphenyl)phenyl]benzene

1,2,3-trimethyl-5-[4-(4-pentylphenyl)phenyl]benzene (PubChem CID 20683488) has the molecular formula C26H30 and a molecular weight of 342.53 g/mol. Its IUPAC name is 1,2,3-trimethyl-5-[4-(4-pentylphenyl)phenyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethyl-5-[4-(4-pentylphenyl)phenyl]benzene
PubChem CID20683488
Molecular FormulaC26H30
Molecular Weight342.53 g/mol
Exact Mass342.23
IUPAC Name1,2,3-trimethyl-5-[4-(4-pentylphenyl)phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(-c3cc(C)c(C)c(C)c3)cc2)cc1
InChIInChI=1S/C26H30/c1-5-6-7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)26-17-19(2)21(4)20(3)18-26/h9-18H,5-8H2,1-4H3
InChIKeyIBJXMFLPNQWRLL-UHFFFAOYSA-N
XLogP7.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.53
LogP ≤ 57.68
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

5-(4-butylphenyl)-1,2,3-trimethylbenzene;1,2,3-trimethyl-5-(4-methylphenyl)benzene
CID 123525703
2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 173354909
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethyl]benzene
CID 19906985
5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
CID 121343129
4-(4-pentylphenyl)-N-[4-(4-pentylphenyl)phenyl]aniline
CID 70991869
1,3-difluoro-5-(4-hexylphenyl)benzene
CID 130468309
1-(4-bromophenyl)-2-methyl-4-(4-pentylphenyl)benzene
CID 126599984
2,11-bis(4-hexylphenyl)-4,9-dimethylperylene
CID 123603877
1-methyl-4-octylbenzene
CID 11052746
4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline
CID 102049508

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-5-[4-(4-pentylphenyl)phenyl]benzene?
The IUPAC name of 1,2,3-trimethyl-5-[4-(4-pentylphenyl)phenyl]benzene (CID 20683488) is 1,2,3-trimethyl-5-[4-(4-pentylphenyl)phenyl]benzene.
What is the SMILES notation for 1,2,3-trimethyl-5-[4-(4-pentylphenyl)phenyl]benzene?
The canonical SMILES for 1,2,3-trimethyl-5-[4-(4-pentylphenyl)phenyl]benzene is CCCCCc1ccc(-c2ccc(-c3cc(C)c(C)c(C)c3)cc2)cc1.
What is the InChIKey of 1,2,3-trimethyl-5-[4-(4-pentylphenyl)phenyl]benzene?
The InChIKey is IBJXMFLPNQWRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30/c1-5-6-7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)26-17-19(2)21(4)20(3)18-26/h9-18H,5-8H2,1-4H3.
What are the key properties of 1,2,3-trimethyl-5-[4-(4-pentylphenyl)phenyl]benzene?
1,2,3-trimethyl-5-[4-(4-pentylphenyl)phenyl]benzene has a molecular weight of 342.53 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-5-[4-(4-pentylphenyl)phenyl]benzene is sourced from PubChem (CID 20683488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).