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

C37H60 — CID 22166102

IUPAC1-tert-butyl-3-[[3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzene
SMILESCC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)C)cc(C(C)(C)CC(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C37H60/c1-32(2,3)24-36(13,14)30-20-26(18-28(22-30)34(7,8)9)17-27-19-29(35(10,11)12)23-31(21-27)37(15,16)25-33(4,5)6/h18-23H,17,24-25H2,1-16H3
InChIKeyLJUJXCCBVVGNMM-UHFFFAOYSA-N
MW504.89 g/mol
LogP11.30
Rot. Bonds6

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

1-tert-butyl-3-[[3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzene (PubChem CID 22166102) has the molecular formula C37H60 and a molecular weight of 504.89 g/mol. Its IUPAC name is 1-tert-butyl-3-[[3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzene.

Molecular Properties

Compound Name1-tert-butyl-3-[[3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzene
PubChem CID22166102
Molecular FormulaC37H60
Molecular Weight504.89 g/mol
Exact Mass504.47
IUPAC Name1-tert-butyl-3-[[3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzene
SMILESCC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)C)cc(C(C)(C)CC(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C37H60/c1-32(2,3)24-36(13,14)30-20-26(18-28(22-30)34(7,8)9)17-27-19-29(35(10,11)12)23-31(21-27)37(15,16)25-33(4,5)6/h18-23H,17,24-25H2,1-16H3
InChIKeyLJUJXCCBVVGNMM-UHFFFAOYSA-N
XLogP11.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.89
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 7095
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CID 7366
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CID 16476
1,3,5-Triisopropylbenzene
CID 12860
tert-Amylbenzene
CID 16295
Tridecylbenzene
CID 31238
Dimethyldiphenylmethane
CID 13065
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CID 22570
Isopropylbiphenyl
CID 20259910
1,1'-(1,1-Dimethyl-3-methylene-1,3-propanediyl)bisbenzene
CID 80715

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzene?
The IUPAC name of 1-tert-butyl-3-[[3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzene (CID 22166102) is 1-tert-butyl-3-[[3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzene.
What is the SMILES notation for 1-tert-butyl-3-[[3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzene?
The canonical SMILES for 1-tert-butyl-3-[[3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzene is CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)C)cc(C(C)(C)CC(C)(C)C)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[[3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzene?
The InChIKey is LJUJXCCBVVGNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60/c1-32(2,3)24-36(13,14)30-20-26(18-28(22-30)34(7,8)9)17-27-19-29(35(10,11)12)23-31(21-27)37(15,16)25-33(4,5)6/h18-23H,17,24-25H2,1-16H3.
What are the key properties of 1-tert-butyl-3-[[3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzene?
1-tert-butyl-3-[[3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzene has a molecular weight of 504.89 g/mol, XLogP of 11.30, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzene is sourced from PubChem (CID 22166102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).