2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,3-xylene;1,4-xylene

C98H126 — CID 157392918

IUPAC2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,3-xylene;1,4-xylene
SMILESCC.CC.CC.CC.CC.CC.CC.Cc1c2ccccc2c(C)c2ccccc12.Cc1ccc(C)c2ccccc12.Cc1ccc(C)cc1.Cc1ccc2cc(C)ccc2c1.Cc1ccc2cc3cc(C)ccc3cc2c1.Cc1cccc(C)c1.Cc1cccc2c(C)cccc12
InChIInChI=1S/2C16H14.3C12H12.2C8H10.7C2H6/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;1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-5-3-8-12-10(2)6-4-7-11(9)12;1-9-7-8-10(2)12-6-4-3-5-11(9)12;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;7*1-2/h2*3-10H,1-2H3;3*3-8H,1-2H3;2*3-6H,1-2H3;7*1-2H3
InChIKeyBMFJYJDIYAQALB-UHFFFAOYSA-N
MW1304.09 g/mol
LogP31.38
Rot. Bonds

About 2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,3-xylene;1,4-xylene

2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,3-xylene;1,4-xylene (PubChem CID 157392918) has the molecular formula C98H126 and a molecular weight of 1304.09 g/mol. Its IUPAC name is 2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,3-xylene;1,4-xylene.

Molecular Properties

Compound Name2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,3-xylene;1,4-xylene
PubChem CID157392918
Molecular FormulaC98H126
Molecular Weight1304.09 g/mol
Exact Mass1302.99
IUPAC Name2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,3-xylene;1,4-xylene
SMILESCC.CC.CC.CC.CC.CC.CC.Cc1c2ccccc2c(C)c2ccccc12.Cc1ccc(C)c2ccccc12.Cc1ccc(C)cc1.Cc1ccc2cc(C)ccc2c1.Cc1ccc2cc3cc(C)ccc3cc2c1.Cc1cccc(C)c1.Cc1cccc2c(C)cccc12
InChIInChI=1S/2C16H14.3C12H12.2C8H10.7C2H6/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;1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-5-3-8-12-10(2)6-4-7-11(9)12;1-9-7-8-10(2)12-6-4-3-5-11(9)12;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;7*1-2/h2*3-10H,1-2H3;3*3-8H,1-2H3;2*3-6H,1-2H3;7*1-2H3
InChIKeyBMFJYJDIYAQALB-UHFFFAOYSA-N
XLogP31.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001304.09
LogP ≤ 531.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,3-xylene;1,4-xylene with MolForge

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Related Compounds

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
1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;1,2,3,4,5,6-hexamethylbenzene;1-methyl-4-(4-methylphenyl)benzene;1,2,4,5-tetramethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161126825
1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,2-xylene;1,3-xylene;1,4-xylene
CID 158627561
2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1-methyl-3-(3-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 160651688
1,4-dimethylanthracene;2,6-dimethylanthracene;9,10-dimethylanthracene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene;ethane
CID 161265902
9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,7-dimethylpyrene;1-methyl-4-(4-methylphenyl)benzene
CID 159442583
anthracene;benzene;9,10-dimethylanthracene;ethane;9-methylanthracene;naphthalene;propane;1,2-xylene;1,3-xylene;1,4-xylene
CID 158806835
2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;9-methylphenanthrene;toluene
CID 158097915
2-methyl-6-(4-methylnaphthalen-1-yl)anthracene
CID 123178820
2,6-dimethylanthracene;9,10-dimethylanthracene;1,6-dimethylnaphthalene;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;1,6-dimethylpyrene;4,9-dimethylpyrene
CID 159763691
1,6-dimethylanthracene;ethane
CID 142009331
1,5-dimethylnaphthalene;1,2,3,4,5,6-hexamethylbenzene;1-methyl-4-(4-methylphenyl)benzene;2-methylnaphthalene;1,2,3,4,5-pentamethylbenzene;1,2,3,5-tetramethylbenzene;1,3-xylene;1,4-xylene
CID 159354320

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,3-xylene;1,4-xylene?
The IUPAC name of 2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,3-xylene;1,4-xylene (CID 157392918) is 2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,3-xylene;1,4-xylene.
What is the SMILES notation for 2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,3-xylene;1,4-xylene?
The canonical SMILES for 2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,3-xylene;1,4-xylene is CC.CC.CC.CC.CC.CC.CC.Cc1c2ccccc2c(C)c2ccccc12.Cc1ccc(C)c2ccccc12.Cc1ccc(C)cc1.Cc1ccc2cc(C)ccc2c1.Cc1ccc2cc3cc(C)ccc3cc2c1.Cc1cccc(C)c1.Cc1cccc2c(C)cccc12.
What is the InChIKey of 2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,3-xylene;1,4-xylene?
The InChIKey is BMFJYJDIYAQALB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H14.3C12H12.2C8H10.7C2H6/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;1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-5-3-8-12-10(2)6-4-7-11(9)12;1-9-7-8-10(2)12-6-4-3-5-11(9)12;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;7*1-2/h2*3-10H,1-2H3;3*3-8H,1-2H3;2*3-6H,1-2H3;7*1-2H3.
What are the key properties of 2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,3-xylene;1,4-xylene?
2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,3-xylene;1,4-xylene has a molecular weight of 1304.09 g/mol, XLogP of 31.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,3-xylene;1,4-xylene is sourced from PubChem (CID 157392918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).