1-[(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene;ethane;1-methyl-3-[(4-methylnaphthalen-2-yl)methyl]naphthalene

C44H52 — CID 158460145

IUPAC1-[(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene;ethane;1-methyl-3-[(4-methylnaphthalen-2-yl)methyl]naphthalene
SMILESCC.CC.Cc1cc(C)cc(Cc2cc(C)cc(C)c2)c1.Cc1cc(Cc2cc(C)c3ccccc3c2)cc2ccccc12
InChIInChI=1S/C23H20.C17H20.2C2H6/c1-16-11-18(14-20-7-3-5-9-22(16)20)13-19-12-17(2)23-10-6-4-8-21(23)15-19;1-12-5-13(2)8-16(7-12)11-17-9-14(3)6-15(4)10-17;2*1-2/h3-12,14-15H,13H2,1-2H3;5-10H,11H2,1-4H3;2*1-2H3
InChIKeyHFBLHIBVPYAZDL-UHFFFAOYSA-N
MW580.90 g/mol
LogP12.76
Rot. Bonds4

About 1-[(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene;ethane;1-methyl-3-[(4-methylnaphthalen-2-yl)methyl]naphthalene

1-[(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene;ethane;1-methyl-3-[(4-methylnaphthalen-2-yl)methyl]naphthalene (PubChem CID 158460145) has the molecular formula C44H52 and a molecular weight of 580.90 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene;ethane;1-methyl-3-[(4-methylnaphthalen-2-yl)methyl]naphthalene.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene;ethane;1-methyl-3-[(4-methylnaphthalen-2-yl)methyl]naphthalene
PubChem CID158460145
Molecular FormulaC44H52
Molecular Weight580.90 g/mol
Exact Mass580.41
IUPAC Name1-[(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene;ethane;1-methyl-3-[(4-methylnaphthalen-2-yl)methyl]naphthalene
SMILESCC.CC.Cc1cc(C)cc(Cc2cc(C)cc(C)c2)c1.Cc1cc(Cc2cc(C)c3ccccc3c2)cc2ccccc12
InChIInChI=1S/C23H20.C17H20.2C2H6/c1-16-11-18(14-20-7-3-5-9-22(16)20)13-19-12-17(2)23-10-6-4-8-21(23)15-19;1-12-5-13(2)8-16(7-12)11-17-9-14(3)6-15(4)10-17;2*1-2/h3-12,14-15H,13H2,1-2H3;5-10H,11H2,1-4H3;2*1-2H3
InChIKeyHFBLHIBVPYAZDL-UHFFFAOYSA-N
XLogP12.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.90
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-methyl-3-[(4-methylnaphthalen-2-yl)methyl]naphthalene
CID 54470765
1,3-dimethylnaphthalene;ethane
CID 145447624
ethane;4-methylnaphthalen-2-amine
CID 144829259
6-[(3,5-dimethylphenyl)methyl]-1-ethylnaphthalene
CID 158506002
3-[(4-methylphenyl)methyl]naphthalene-1-carbonitrile
CID 10422595
azane;1-benzyl-3-methylnaphthalene
CID 174691048
1-methyl-3-(4-methylnaphthalen-2-yl)naphthalene
CID 58049667
1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;bis(1-methylnaphthalene);bis(2-methylnaphthalene)
CID 159884884
bis(1-ethyl-3,5-dimethylbenzene);naphthalene
CID 165102980
ethane;methane;9-methylphenanthrene
CID 144916914
ethane;methane;9-methylphenanthrene
CID 169171289
naphthalene;bis(1,3,5-trimethylbenzene)
CID 158615214

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene;ethane;1-methyl-3-[(4-methylnaphthalen-2-yl)methyl]naphthalene?
The IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene;ethane;1-methyl-3-[(4-methylnaphthalen-2-yl)methyl]naphthalene (CID 158460145) is 1-[(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene;ethane;1-methyl-3-[(4-methylnaphthalen-2-yl)methyl]naphthalene.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene;ethane;1-methyl-3-[(4-methylnaphthalen-2-yl)methyl]naphthalene?
The canonical SMILES for 1-[(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene;ethane;1-methyl-3-[(4-methylnaphthalen-2-yl)methyl]naphthalene is CC.CC.Cc1cc(C)cc(Cc2cc(C)cc(C)c2)c1.Cc1cc(Cc2cc(C)c3ccccc3c2)cc2ccccc12.
What is the InChIKey of 1-[(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene;ethane;1-methyl-3-[(4-methylnaphthalen-2-yl)methyl]naphthalene?
The InChIKey is HFBLHIBVPYAZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20.C17H20.2C2H6/c1-16-11-18(14-20-7-3-5-9-22(16)20)13-19-12-17(2)23-10-6-4-8-21(23)15-19;1-12-5-13(2)8-16(7-12)11-17-9-14(3)6-15(4)10-17;2*1-2/h3-12,14-15H,13H2,1-2H3;5-10H,11H2,1-4H3;2*1-2H3.
What are the key properties of 1-[(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene;ethane;1-methyl-3-[(4-methylnaphthalen-2-yl)methyl]naphthalene?
1-[(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene;ethane;1-methyl-3-[(4-methylnaphthalen-2-yl)methyl]naphthalene has a molecular weight of 580.90 g/mol, XLogP of 12.76, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene;ethane;1-methyl-3-[(4-methylnaphthalen-2-yl)methyl]naphthalene is sourced from PubChem (CID 158460145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).