2,6-dimethylanthracene;9,10-dimethylanthracene;1,5-dimethylnaphthalene;2,4-dimethylpyridine;bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;ethane

C95H133N5 — CID 163573009

IUPAC2,6-dimethylanthracene;9,10-dimethylanthracene;1,5-dimethylnaphthalene;2,4-dimethylpyridine;bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.Cc1c2ccccc2c(C)c2ccccc12.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1ccc2cc3cc(C)ccc3cc2c1.Cc1cccc(C)n1.Cc1cccc2c(C)cccc12.Cc1ccnc(C)c1.Cc1cncc(C)c1
InChIInChI=1S/2C16H14.C12H12.5C7H9N.8C2H6/c1-11-3-5-13-10-16-8-12(2)4-6-14(16)9-15(13)7-11;1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;1-9-5-3-8-12-10(2)6-4-7-11(9)12;1-6-3-7(2)5-8-4-6;1-6-3-4-8-7(2)5-6;2*1-6-3-4-7(2)8-5-6;1-6-4-3-5-7(2)8-6;8*1-2/h2*3-10H,1-2H3;3-8H,1-2H3;5*3-5H,1-2H3;8*1-2H3
InChIKeyGAZVXELTSQIWDG-UHFFFAOYSA-N
MW1345.14 g/mol
LogP29.38
Rot. Bonds

About 2,6-dimethylanthracene;9,10-dimethylanthracene;1,5-dimethylnaphthalene;2,4-dimethylpyridine;bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;ethane

2,6-dimethylanthracene;9,10-dimethylanthracene;1,5-dimethylnaphthalene;2,4-dimethylpyridine;bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;ethane (PubChem CID 163573009) has the molecular formula C95H133N5 and a molecular weight of 1345.14 g/mol. Its IUPAC name is 2,6-dimethylanthracene;9,10-dimethylanthracene;1,5-dimethylnaphthalene;2,4-dimethylpyridine;bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;ethane.

Molecular Properties

Compound Name2,6-dimethylanthracene;9,10-dimethylanthracene;1,5-dimethylnaphthalene;2,4-dimethylpyridine;bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;ethane
PubChem CID163573009
Molecular FormulaC95H133N5
Molecular Weight1345.14 g/mol
Exact Mass1344.06
IUPAC Name2,6-dimethylanthracene;9,10-dimethylanthracene;1,5-dimethylnaphthalene;2,4-dimethylpyridine;bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.Cc1c2ccccc2c(C)c2ccccc12.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1ccc2cc3cc(C)ccc3cc2c1.Cc1cccc(C)n1.Cc1cccc2c(C)cccc12.Cc1ccnc(C)c1.Cc1cncc(C)c1
InChIInChI=1S/2C16H14.C12H12.5C7H9N.8C2H6/c1-11-3-5-13-10-16-8-12(2)4-6-14(16)9-15(13)7-11;1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;1-9-5-3-8-12-10(2)6-4-7-11(9)12;1-6-3-7(2)5-8-4-6;1-6-3-4-8-7(2)5-6;2*1-6-3-4-7(2)8-5-6;1-6-4-3-5-7(2)8-6;8*1-2/h2*3-10H,1-2H3;3-8H,1-2H3;5*3-5H,1-2H3;8*1-2H3
InChIKeyGAZVXELTSQIWDG-UHFFFAOYSA-N
XLogP29.38
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001345.14
LogP ≤ 529.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,6-dimethylanthracene;9,10-dimethylanthracene;1,5-dimethylnaphthalene;2,4-dimethylpyridine;bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;ethane with MolForge

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Related Compounds

bis(2,4-dimethylpyridine);bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;bis(2,5-dimethylpyrimidine);2,4-dimethylquinoline;ethane
CID 158190897
bis(2,5-dimethylpyrazine);bis(2,4-dimethylpyridine);bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;2,4-dimethylpyrimidine;bis(2,5-dimethylpyrimidine);ethane
CID 160963900
bis(2,4-dimethylpyridine);bis(2,5-dimethylpyridine);3,5-dimethylpyridine;bis(2,5-dimethylpyrimidine);ethane;1,3-xylene;1,4-xylene
CID 163474708
2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;2,5-dimethylpyridine;ethane;1-methyl-3-(4-methylbenzene-6-id-1-yl)benzene-4-ide;1-methyl-4-(4-methylbenzene-6-id-1-yl)benzene-5-ide;1,3-xylene;1,4-xylene;bis(yttrium)
CID 160997034
2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,3-xylene;1,4-xylene
CID 157392918
1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;2,5-dimethylpyridine;4,6-dimethylpyrimidine;ethane;2,4,6-trimethyl-1,3,5-triazine;1,2-xylene;1,3-xylene;1,4-xylene
CID 159823913
2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,2-xylene;1,3-xylene;1,4-xylene
CID 162072402
1-methylnaphthalene;2-methylnaphthalene;2-methylpyridine;3-methylpyridine;4-methylpyridine
CID 161038141
2,4-dimethylpyridine;2,5-dimethylpyridine;2,6-dimethylpyridine;2,4-dimethylpyrimidine;bis(2,5-dimethylpyrimidine);4,6-dimethylpyrimidine
CID 158053657
bis(1,5-dimethylisoquinoline);bis(3,7-dimethylisoquinoline);1,5-dimethylnaphthalene;2,6-dimethylnaphthalene
CID 167678375
bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;bis(2,5-dimethylpyrimidine);1-methyl-4-(4-methylphenyl)benzene;1,3-xylene;1,4-xylene
CID 158263629
2,4-dimethylpyridine;ethane;2-methylpyridine
CID 143179513

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylanthracene;9,10-dimethylanthracene;1,5-dimethylnaphthalene;2,4-dimethylpyridine;bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;ethane?
The IUPAC name of 2,6-dimethylanthracene;9,10-dimethylanthracene;1,5-dimethylnaphthalene;2,4-dimethylpyridine;bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;ethane (CID 163573009) is 2,6-dimethylanthracene;9,10-dimethylanthracene;1,5-dimethylnaphthalene;2,4-dimethylpyridine;bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;ethane.
What is the SMILES notation for 2,6-dimethylanthracene;9,10-dimethylanthracene;1,5-dimethylnaphthalene;2,4-dimethylpyridine;bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;ethane?
The canonical SMILES for 2,6-dimethylanthracene;9,10-dimethylanthracene;1,5-dimethylnaphthalene;2,4-dimethylpyridine;bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;ethane is CC.CC.CC.CC.CC.CC.CC.CC.Cc1c2ccccc2c(C)c2ccccc12.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1ccc2cc3cc(C)ccc3cc2c1.Cc1cccc(C)n1.Cc1cccc2c(C)cccc12.Cc1ccnc(C)c1.Cc1cncc(C)c1.
What is the InChIKey of 2,6-dimethylanthracene;9,10-dimethylanthracene;1,5-dimethylnaphthalene;2,4-dimethylpyridine;bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;ethane?
The InChIKey is GAZVXELTSQIWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H14.C12H12.5C7H9N.8C2H6/c1-11-3-5-13-10-16-8-12(2)4-6-14(16)9-15(13)7-11;1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;1-9-5-3-8-12-10(2)6-4-7-11(9)12;1-6-3-7(2)5-8-4-6;1-6-3-4-8-7(2)5-6;2*1-6-3-4-7(2)8-5-6;1-6-4-3-5-7(2)8-6;8*1-2/h2*3-10H,1-2H3;3-8H,1-2H3;5*3-5H,1-2H3;8*1-2H3.
What are the key properties of 2,6-dimethylanthracene;9,10-dimethylanthracene;1,5-dimethylnaphthalene;2,4-dimethylpyridine;bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;ethane?
2,6-dimethylanthracene;9,10-dimethylanthracene;1,5-dimethylnaphthalene;2,4-dimethylpyridine;bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;ethane has a molecular weight of 1345.14 g/mol, XLogP of 29.38, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylanthracene;9,10-dimethylanthracene;1,5-dimethylnaphthalene;2,4-dimethylpyridine;bis(2,5-dimethylpyridine);2,6-dimethylpyridine;3,5-dimethylpyridine;ethane is sourced from PubChem (CID 163573009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).