ethane;3-methylnaphthalene-1-carbonitrile;4-methylnaphthalene-1-carbonitrile;5-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-2-carbonitrile;7-methylnaphthalene-1-carbonitrile

C84H90N6 — CID 162034918

IUPACethane;3-methylnaphthalene-1-carbonitrile;4-methylnaphthalene-1-carbonitrile;5-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-2-carbonitrile;7-methylnaphthalene-1-carbonitrile
SMILESCC.CC.CC.CC.CC.CC.Cc1cc(C#N)c2ccccc2c1.Cc1ccc(C#N)c2ccccc12.Cc1ccc2c(C#N)cccc2c1.Cc1ccc2cc(C#N)ccc2c1.Cc1ccc2cccc(C#N)c2c1.Cc1cccc2c(C#N)cccc12
InChIInChI=1S/6C12H9N.6C2H6/c1-9-2-4-12-7-10(8-13)3-5-11(12)6-9;1-9-4-2-7-12-10(8-13)5-3-6-11(9)12;1-9-5-6-12-10(7-9)3-2-4-11(12)8-13;1-9-5-6-10-3-2-4-11(8-13)12(10)7-9;1-9-6-10-4-2-3-5-12(10)11(7-9)8-13;1-9-6-7-10(8-13)12-5-3-2-4-11(9)12;6*1-2/h6*2-7H,1H3;6*1-2H3
InChIKeyYWNGCHLVKCHJJY-UHFFFAOYSA-N
MW1183.69 g/mol
LogP24.28
Rot. Bonds

About ethane;3-methylnaphthalene-1-carbonitrile;4-methylnaphthalene-1-carbonitrile;5-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-2-carbonitrile;7-methylnaphthalene-1-carbonitrile

ethane;3-methylnaphthalene-1-carbonitrile;4-methylnaphthalene-1-carbonitrile;5-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-2-carbonitrile;7-methylnaphthalene-1-carbonitrile (PubChem CID 162034918) has the molecular formula C84H90N6 and a molecular weight of 1183.69 g/mol. Its IUPAC name is ethane;3-methylnaphthalene-1-carbonitrile;4-methylnaphthalene-1-carbonitrile;5-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-2-carbonitrile;7-methylnaphthalene-1-carbonitrile.

Molecular Properties

Compound Nameethane;3-methylnaphthalene-1-carbonitrile;4-methylnaphthalene-1-carbonitrile;5-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-2-carbonitrile;7-methylnaphthalene-1-carbonitrile
PubChem CID162034918
Molecular FormulaC84H90N6
Molecular Weight1183.69 g/mol
Exact Mass1182.72
IUPAC Nameethane;3-methylnaphthalene-1-carbonitrile;4-methylnaphthalene-1-carbonitrile;5-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-2-carbonitrile;7-methylnaphthalene-1-carbonitrile
SMILESCC.CC.CC.CC.CC.CC.Cc1cc(C#N)c2ccccc2c1.Cc1ccc(C#N)c2ccccc12.Cc1ccc2c(C#N)cccc2c1.Cc1ccc2cc(C#N)ccc2c1.Cc1ccc2cccc(C#N)c2c1.Cc1cccc2c(C#N)cccc12
InChIInChI=1S/6C12H9N.6C2H6/c1-9-2-4-12-7-10(8-13)3-5-11(12)6-9;1-9-4-2-7-12-10(8-13)5-3-6-11(9)12;1-9-5-6-12-10(7-9)3-2-4-11(12)8-13;1-9-5-6-10-3-2-4-11(8-13)12(10)7-9;1-9-6-10-4-2-3-5-12(10)11(7-9)8-13;1-9-6-7-10(8-13)12-5-3-2-4-11(9)12;6*1-2/h6*2-7H,1H3;6*1-2H3
InChIKeyYWNGCHLVKCHJJY-UHFFFAOYSA-N
XLogP24.28
TPSA142.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001183.69
LogP ≤ 524.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;bis(1-methylnaphthalene);bis(2-methylnaphthalene)
CID 159884884
bis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene
CID 161112434
1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,3-xylene;1,4-xylene
CID 162002559
1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,2-xylene;1,3-xylene;1,4-xylene
CID 158627561
1,6-dimethylphenanthrene;ethane
CID 144939314
1-fluoro-4-methylbenzene;1-fluoro-4-(4-methylphenyl)benzene;5-methylbenzene-1,3-dicarbonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;5-(4-methylphenyl)benzene-1,3-dicarbonitrile;3-(4-methylphenyl)benzonitrile;4-(4-methylphenyl)benzonitrile;toluene
CID 159909029
1,2-dimethylnaphthalene;1,3-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene
CID 157418786
2,9-dimethylpicene
CID 15509
1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene
CID 158709590
1,3-dimethylphenanthrene;1,5-dimethylphenanthrene;1,7-dimethylphenanthrene
CID 160604246
12-methyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene-7-carbonitrile
CID 118860561
anthracene-1-carbonitrile
CID 3036603

Frequently Asked Questions

What is the IUPAC name of ethane;3-methylnaphthalene-1-carbonitrile;4-methylnaphthalene-1-carbonitrile;5-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-2-carbonitrile;7-methylnaphthalene-1-carbonitrile?
The IUPAC name of ethane;3-methylnaphthalene-1-carbonitrile;4-methylnaphthalene-1-carbonitrile;5-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-2-carbonitrile;7-methylnaphthalene-1-carbonitrile (CID 162034918) is ethane;3-methylnaphthalene-1-carbonitrile;4-methylnaphthalene-1-carbonitrile;5-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-2-carbonitrile;7-methylnaphthalene-1-carbonitrile.
What is the SMILES notation for ethane;3-methylnaphthalene-1-carbonitrile;4-methylnaphthalene-1-carbonitrile;5-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-2-carbonitrile;7-methylnaphthalene-1-carbonitrile?
The canonical SMILES for ethane;3-methylnaphthalene-1-carbonitrile;4-methylnaphthalene-1-carbonitrile;5-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-2-carbonitrile;7-methylnaphthalene-1-carbonitrile is CC.CC.CC.CC.CC.CC.Cc1cc(C#N)c2ccccc2c1.Cc1ccc(C#N)c2ccccc12.Cc1ccc2c(C#N)cccc2c1.Cc1ccc2cc(C#N)ccc2c1.Cc1ccc2cccc(C#N)c2c1.Cc1cccc2c(C#N)cccc12.
What is the InChIKey of ethane;3-methylnaphthalene-1-carbonitrile;4-methylnaphthalene-1-carbonitrile;5-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-2-carbonitrile;7-methylnaphthalene-1-carbonitrile?
The InChIKey is YWNGCHLVKCHJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/6C12H9N.6C2H6/c1-9-2-4-12-7-10(8-13)3-5-11(12)6-9;1-9-4-2-7-12-10(8-13)5-3-6-11(9)12;1-9-5-6-12-10(7-9)3-2-4-11(12)8-13;1-9-5-6-10-3-2-4-11(8-13)12(10)7-9;1-9-6-10-4-2-3-5-12(10)11(7-9)8-13;1-9-6-7-10(8-13)12-5-3-2-4-11(9)12;6*1-2/h6*2-7H,1H3;6*1-2H3.
What are the key properties of ethane;3-methylnaphthalene-1-carbonitrile;4-methylnaphthalene-1-carbonitrile;5-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-2-carbonitrile;7-methylnaphthalene-1-carbonitrile?
ethane;3-methylnaphthalene-1-carbonitrile;4-methylnaphthalene-1-carbonitrile;5-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-2-carbonitrile;7-methylnaphthalene-1-carbonitrile has a molecular weight of 1183.69 g/mol, XLogP of 24.28, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylnaphthalene-1-carbonitrile;4-methylnaphthalene-1-carbonitrile;5-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-2-carbonitrile;7-methylnaphthalene-1-carbonitrile is sourced from PubChem (CID 162034918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).