1,4-dimethylanthracene;2,6-dimethylanthracene;9,10-dimethylanthracene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene;ethane

C82H96 — CID 161265902

IUPAC1,4-dimethylanthracene;2,6-dimethylanthracene;9,10-dimethylanthracene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene;ethane
SMILESCC.CC.CC.CC.CC.Cc1c2ccccc2c(C)c2ccccc12.Cc1cc2ccccc2cc1C.Cc1ccc(C)c2cc3ccccc3cc12.Cc1ccc2cc3cc(C)ccc3cc2c1.Cc1ccc2ccc(C)cc2c1
InChIInChI=1S/3C16H14.2C12H12.5C2H6/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;1-11-7-8-12(2)16-10-14-6-4-3-5-13(14)9-15(11)16;1-9-3-5-11-6-4-10(2)8-12(11)7-9;1-9-7-11-5-3-4-6-12(11)8-10(9)2;5*1-2/h3*3-10H,1-2H3;2*3-8H,1-2H3;5*1-2H3
InChIKeyVDEJKDGEQWVRBV-UHFFFAOYSA-N
MW1081.67 g/mol
LogP25.87
Rot. Bonds

About 1,4-dimethylanthracene;2,6-dimethylanthracene;9,10-dimethylanthracene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene;ethane

1,4-dimethylanthracene;2,6-dimethylanthracene;9,10-dimethylanthracene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene;ethane (PubChem CID 161265902) has the molecular formula C82H96 and a molecular weight of 1081.67 g/mol. Its IUPAC name is 1,4-dimethylanthracene;2,6-dimethylanthracene;9,10-dimethylanthracene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene;ethane.

Molecular Properties

Compound Name1,4-dimethylanthracene;2,6-dimethylanthracene;9,10-dimethylanthracene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene;ethane
PubChem CID161265902
Molecular FormulaC82H96
Molecular Weight1081.67 g/mol
Exact Mass1080.75
IUPAC Name1,4-dimethylanthracene;2,6-dimethylanthracene;9,10-dimethylanthracene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene;ethane
SMILESCC.CC.CC.CC.CC.Cc1c2ccccc2c(C)c2ccccc12.Cc1cc2ccccc2cc1C.Cc1ccc(C)c2cc3ccccc3cc12.Cc1ccc2cc3cc(C)ccc3cc2c1.Cc1ccc2ccc(C)cc2c1
InChIInChI=1S/3C16H14.2C12H12.5C2H6/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;1-11-7-8-12(2)16-10-14-6-4-3-5-13(14)9-15(11)16;1-9-3-5-11-6-4-10(2)8-12(11)7-9;1-9-7-11-5-3-4-6-12(11)8-10(9)2;5*1-2/h3*3-10H,1-2H3;2*3-8H,1-2H3;5*1-2H3
InChIKeyVDEJKDGEQWVRBV-UHFFFAOYSA-N
XLogP25.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.67
LogP ≤ 525.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,3-xylene;1,4-xylene
CID 157392918
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
9-methylanthracene;2-methylnaphthalene
CID 159699144
1,6-dimethylanthracene;ethane
CID 142009331
1,6-dimethylcoronene;1,4-dimethyltrinaphthylene;2,9-dimethyltrinaphthylene;5,18-dimethyltrinaphthylene
CID 159957602
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
2,6-dimethylanthracene;bis(2,9-dimethylanthracene);bis(2,10-dimethylanthracene)
CID 159448602
2,6-dimethylnaphthalene;2-methylnaphthalene
CID 158480305
2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;9-methylphenanthrene;toluene
CID 158097915
1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;bis(1-methylnaphthalene);bis(2-methylnaphthalene)
CID 159884884
1,2-dimethylnaphthalene;1,3-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene
CID 157418786
2-methylnaphthalene;1,2-xylene
CID 142041411

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylanthracene;2,6-dimethylanthracene;9,10-dimethylanthracene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene;ethane?
The IUPAC name of 1,4-dimethylanthracene;2,6-dimethylanthracene;9,10-dimethylanthracene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene;ethane (CID 161265902) is 1,4-dimethylanthracene;2,6-dimethylanthracene;9,10-dimethylanthracene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene;ethane.
What is the SMILES notation for 1,4-dimethylanthracene;2,6-dimethylanthracene;9,10-dimethylanthracene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene;ethane?
The canonical SMILES for 1,4-dimethylanthracene;2,6-dimethylanthracene;9,10-dimethylanthracene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene;ethane is CC.CC.CC.CC.CC.Cc1c2ccccc2c(C)c2ccccc12.Cc1cc2ccccc2cc1C.Cc1ccc(C)c2cc3ccccc3cc12.Cc1ccc2cc3cc(C)ccc3cc2c1.Cc1ccc2ccc(C)cc2c1.
What is the InChIKey of 1,4-dimethylanthracene;2,6-dimethylanthracene;9,10-dimethylanthracene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene;ethane?
The InChIKey is VDEJKDGEQWVRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H14.2C12H12.5C2H6/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;1-11-7-8-12(2)16-10-14-6-4-3-5-13(14)9-15(11)16;1-9-3-5-11-6-4-10(2)8-12(11)7-9;1-9-7-11-5-3-4-6-12(11)8-10(9)2;5*1-2/h3*3-10H,1-2H3;2*3-8H,1-2H3;5*1-2H3.
What are the key properties of 1,4-dimethylanthracene;2,6-dimethylanthracene;9,10-dimethylanthracene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene;ethane?
1,4-dimethylanthracene;2,6-dimethylanthracene;9,10-dimethylanthracene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene;ethane has a molecular weight of 1081.67 g/mol, XLogP of 25.87, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylanthracene;2,6-dimethylanthracene;9,10-dimethylanthracene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene;ethane is sourced from PubChem (CID 161265902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).