2-hexyl-5-methyl-1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene

C41H60 — CID 140777730

IUPAC2-hexyl-5-methyl-1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene
SMILESCCCCCCc1c(-c2ccc(C(C)(C)CC(C)(C)C)cc2)cc(C)cc1-c1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C41H60/c1-13-14-15-16-17-35-36(31-18-22-33(23-19-31)40(9,10)28-38(3,4)5)26-30(2)27-37(35)32-20-24-34(25-21-32)41(11,12)29-39(6,7)8/h18-27H,13-17,28-29H2,1-12H3
InChIKeySCBLYIXRMSHMDY-UHFFFAOYSA-N
MW552.93 g/mol
LogP12.88
Rot. Bonds11

About 2-hexyl-5-methyl-1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene

2-hexyl-5-methyl-1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene (PubChem CID 140777730) has the molecular formula C41H60 and a molecular weight of 552.93 g/mol. Its IUPAC name is 2-hexyl-5-methyl-1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene.

Molecular Properties

Compound Name2-hexyl-5-methyl-1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene
PubChem CID140777730
Molecular FormulaC41H60
Molecular Weight552.93 g/mol
Exact Mass552.47
IUPAC Name2-hexyl-5-methyl-1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene
SMILESCCCCCCc1c(-c2ccc(C(C)(C)CC(C)(C)C)cc2)cc(C)cc1-c1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C41H60/c1-13-14-15-16-17-35-36(31-18-22-33(23-19-31)40(9,10)28-38(3,4)5)26-30(2)27-37(35)32-20-24-34(25-21-32)41(11,12)29-39(6,7)8/h18-27H,13-17,28-29H2,1-12H3
InChIKeySCBLYIXRMSHMDY-UHFFFAOYSA-N
XLogP12.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.93
LogP ≤ 512.88
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

2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 20589144
1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene
CID 140720974
1-methyl-4-[2-[4-[2-(4-nonylphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 159793185
2-[6-[9-(4-hexylphenyl)-7,9-dimethylfluoren-2-yl]-3-pyridinyl]-4,6-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazine
CID 140941428
2-hexadecyl-1,3,5-trimethylbenzene
CID 86119723
2-heptyl-1,3,5-trimethylbenzene
CID 91176517
4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline
CID 123485897
2,4-dimethyl-4-(4-methylphenyl)pentan-2-amine
CID 71251464
tris[4-nonyl-2-(2,4,4-trimethylpentan-2-yl)phenyl] phosphite
CID 20502058
2-(2,7-ditert-butylcarbazol-9-yl)-6-[3-[dimethyl(octyl)silyl]-5-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 154031906
1-tert-butyl-4-undecylbenzene
CID 162402478
2-(4-methylphenyl)octan-2-ol
CID 65144778

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5-methyl-1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene?
The IUPAC name of 2-hexyl-5-methyl-1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene (CID 140777730) is 2-hexyl-5-methyl-1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene.
What is the SMILES notation for 2-hexyl-5-methyl-1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene?
The canonical SMILES for 2-hexyl-5-methyl-1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene is CCCCCCc1c(-c2ccc(C(C)(C)CC(C)(C)C)cc2)cc(C)cc1-c1ccc(C(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of 2-hexyl-5-methyl-1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene?
The InChIKey is SCBLYIXRMSHMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60/c1-13-14-15-16-17-35-36(31-18-22-33(23-19-31)40(9,10)28-38(3,4)5)26-30(2)27-37(35)32-20-24-34(25-21-32)41(11,12)29-39(6,7)8/h18-27H,13-17,28-29H2,1-12H3.
What are the key properties of 2-hexyl-5-methyl-1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene?
2-hexyl-5-methyl-1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene has a molecular weight of 552.93 g/mol, XLogP of 12.88, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-methyl-1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene is sourced from PubChem (CID 140777730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).