4-benzyl-1,6-ditert-butylnaphthalene

C25H30 — CID 159821792

IUPAC4-benzyl-1,6-ditert-butylnaphthalene
SMILESCC(C)(C)c1ccc2c(C(C)(C)C)ccc(Cc3ccccc3)c2c1
InChIInChI=1S/C25H30/c1-24(2,3)20-13-14-21-22(17-20)19(12-15-23(21)25(4,5)6)16-18-10-8-7-9-11-18/h7-15,17H,16H2,1-6H3
InChIKeyKJDUBCFAGRLSKV-UHFFFAOYSA-N
MW330.51 g/mol
LogP7.03
Rot. Bonds2

About 4-benzyl-1,6-ditert-butylnaphthalene

4-benzyl-1,6-ditert-butylnaphthalene (PubChem CID 159821792) has the molecular formula C25H30 and a molecular weight of 330.51 g/mol. Its IUPAC name is 4-benzyl-1,6-ditert-butylnaphthalene.

Molecular Properties

Compound Name4-benzyl-1,6-ditert-butylnaphthalene
PubChem CID159821792
Molecular FormulaC25H30
Molecular Weight330.51 g/mol
Exact Mass330.23
IUPAC Name4-benzyl-1,6-ditert-butylnaphthalene
SMILESCC(C)(C)c1ccc2c(C(C)(C)C)ccc(Cc3ccccc3)c2c1
InChIInChI=1S/C25H30/c1-24(2,3)20-13-14-21-22(17-20)19(12-15-23(21)25(4,5)6)16-18-10-8-7-9-11-18/h7-15,17H,16H2,1-6H3
InChIKeyKJDUBCFAGRLSKV-UHFFFAOYSA-N
XLogP7.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-benzyl-4,5-ditert-butylphenol
CID 21430785
1,7-ditert-butylnaphthalene
CID 59350345
4-[2-(2,4-dibenzylphenyl)propan-2-yl]phenol
CID 142758885
(2,4-ditert-butylphenyl)methanamine
CID 174492091
1,4-ditert-butyl-2,5-bis[(4-methylphenyl)methyl]benzene
CID 174009855
1-tert-butylphenanthrene;2-tert-butylphenanthrene;3-tert-butylphenanthrene;4-tert-butylphenanthrene;2,2-dimethylpropane;phenanthrene
CID 157219441
(2S)-1-amino-2-(2-benzylphenyl)propan-2-ol
CID 129364050
tris(4-benzyl-3-tert-butylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
CID 123408205
2-benzyl-4-tert-butyl-6-methylbenzonitrile
CID 20691436
1,4-dibenzyl-2,5-dimethylbenzene
CID 22920047
1-benzyl-2-methylbenzene;hydrochloride
CID 139328614
2,4-ditert-butyl-1-methylbenzene;1,7-ditert-butylnaphthalene
CID 158611419

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1,6-ditert-butylnaphthalene?
The IUPAC name of 4-benzyl-1,6-ditert-butylnaphthalene (CID 159821792) is 4-benzyl-1,6-ditert-butylnaphthalene.
What is the SMILES notation for 4-benzyl-1,6-ditert-butylnaphthalene?
The canonical SMILES for 4-benzyl-1,6-ditert-butylnaphthalene is CC(C)(C)c1ccc2c(C(C)(C)C)ccc(Cc3ccccc3)c2c1.
What is the InChIKey of 4-benzyl-1,6-ditert-butylnaphthalene?
The InChIKey is KJDUBCFAGRLSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30/c1-24(2,3)20-13-14-21-22(17-20)19(12-15-23(21)25(4,5)6)16-18-10-8-7-9-11-18/h7-15,17H,16H2,1-6H3.
What are the key properties of 4-benzyl-1,6-ditert-butylnaphthalene?
4-benzyl-1,6-ditert-butylnaphthalene has a molecular weight of 330.51 g/mol, XLogP of 7.03, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1,6-ditert-butylnaphthalene is sourced from PubChem (CID 159821792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).