1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;bis(1-methylnaphthalene);bis(2-methylnaphthalene)

C132H208 — CID 159884884

IUPAC1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;bis(1-methylnaphthalene);bis(2-methylnaphthalene)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)c2ccccc2c1.Cc1ccc(C)c2ccccc12.Cc1ccc2cc(C)ccc2c1.Cc1ccc2ccccc2c1.Cc1ccc2ccccc2c1.Cc1cccc2c(C)cccc12.Cc1cccc2ccccc12.Cc1cccc2ccccc12
InChIInChI=1S/4C12H12.4C11H10.20C2H6/c1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-5-3-8-12-10(2)6-4-7-11(9)12;1-9-7-10(2)12-6-4-3-5-11(12)8-9;1-9-7-8-10(2)12-6-4-3-5-11(9)12;2*1-9-5-4-7-10-6-2-3-8-11(9)10;2*1-9-6-7-10-4-2-3-5-11(10)8-9;20*1-2/h4*3-8H,1-2H3;4*2-8H,1H3;20*1-2H3
InChIKeyNTZUHMOCWBNMJQ-UHFFFAOYSA-N
MW1795.12 g/mol
LogP46.94
Rot. Bonds

About 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;bis(1-methylnaphthalene);bis(2-methylnaphthalene)

1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;bis(1-methylnaphthalene);bis(2-methylnaphthalene) (PubChem CID 159884884) has the molecular formula C132H208 and a molecular weight of 1795.12 g/mol. Its IUPAC name is 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;bis(1-methylnaphthalene);bis(2-methylnaphthalene).

Molecular Properties

Compound Name1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;bis(1-methylnaphthalene);bis(2-methylnaphthalene)
PubChem CID159884884
Molecular FormulaC132H208
Molecular Weight1795.12 g/mol
Exact Mass1793.63
IUPAC Name1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;bis(1-methylnaphthalene);bis(2-methylnaphthalene)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)c2ccccc2c1.Cc1ccc(C)c2ccccc12.Cc1ccc2cc(C)ccc2c1.Cc1ccc2ccccc2c1.Cc1ccc2ccccc2c1.Cc1cccc2c(C)cccc12.Cc1cccc2ccccc12.Cc1cccc2ccccc12
InChIInChI=1S/4C12H12.4C11H10.20C2H6/c1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-5-3-8-12-10(2)6-4-7-11(9)12;1-9-7-10(2)12-6-4-3-5-11(12)8-9;1-9-7-8-10(2)12-6-4-3-5-11(9)12;2*1-9-5-4-7-10-6-2-3-8-11(9)10;2*1-9-6-7-10-4-2-3-5-11(10)8-9;20*1-2/h4*3-8H,1-2H3;4*2-8H,1H3;20*1-2H3
InChIKeyNTZUHMOCWBNMJQ-UHFFFAOYSA-N
XLogP46.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001795.12
LogP ≤ 546.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Benzo[a]pyrene
CID 2336
Anthracene
CID 8418
Phenanthrene
CID 995
Pyrene
CID 31423
3-Methylcholanthrene
CID 1674
BENZ(a)ANTHRACENE
CID 5954
Benzo(ghi)perylene
CID 9117
Benzo(E)Pyrene
CID 9128
Indeno(1,2,3-cd)pyrene
CID 9131
Benzo(B)Fluoranthene
CID 9153
Benzo(K)Fluoranthene
CID 9158
Chrysene
CID 9171

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;bis(1-methylnaphthalene);bis(2-methylnaphthalene)?
The IUPAC name of 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;bis(1-methylnaphthalene);bis(2-methylnaphthalene) (CID 159884884) is 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;bis(1-methylnaphthalene);bis(2-methylnaphthalene).
What is the SMILES notation for 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;bis(1-methylnaphthalene);bis(2-methylnaphthalene)?
The canonical SMILES for 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;bis(1-methylnaphthalene);bis(2-methylnaphthalene) is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)c2ccccc2c1.Cc1ccc(C)c2ccccc12.Cc1ccc2cc(C)ccc2c1.Cc1ccc2ccccc2c1.Cc1ccc2ccccc2c1.Cc1cccc2c(C)cccc12.Cc1cccc2ccccc12.Cc1cccc2ccccc12.
What is the InChIKey of 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;bis(1-methylnaphthalene);bis(2-methylnaphthalene)?
The InChIKey is NTZUHMOCWBNMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H12.4C11H10.20C2H6/c1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-5-3-8-12-10(2)6-4-7-11(9)12;1-9-7-10(2)12-6-4-3-5-11(12)8-9;1-9-7-8-10(2)12-6-4-3-5-11(9)12;2*1-9-5-4-7-10-6-2-3-8-11(9)10;2*1-9-6-7-10-4-2-3-5-11(10)8-9;20*1-2/h4*3-8H,1-2H3;4*2-8H,1H3;20*1-2H3.
What are the key properties of 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;bis(1-methylnaphthalene);bis(2-methylnaphthalene)?
1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;bis(1-methylnaphthalene);bis(2-methylnaphthalene) has a molecular weight of 1795.12 g/mol, XLogP of 46.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;bis(1-methylnaphthalene);bis(2-methylnaphthalene) is sourced from PubChem (CID 159884884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).