1-methoxy-4-methylbenzene;2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-octylbenzene;2-methylpyrene

C92H90O — CID 158220963

IUPAC1-methoxy-4-methylbenzene;2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-octylbenzene;2-methylpyrene
SMILESCCCCCCCCc1ccc(C)cc1.COc1ccc(C)cc1.Cc1c2ccccc2cc2ccccc12.Cc1cc2ccc3cccc4ccc(c1)c2c34.Cc1ccc2cc3ccccc3cc2c1.Cc1ccc2ccccc2c1.Cc1cccc2ccccc12
InChIInChI=1S/C17H12.2C15H12.C15H24.2C11H10.C8H10O/c1-11-9-14-7-5-12-3-2-4-13-6-8-15(10-11)17(14)16(12)13;1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)13;1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11;1-3-4-5-6-7-8-9-15-12-10-14(2)11-13-15;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-3-5-8(9-2)6-4-7/h2-10H,1H3;2*2-10H,1H3;10-13H,3-9H2,1-2H3;2*2-8H,1H3;3-6H,1-2H3
InChIKeyGDFUJLZLQYNDRS-UHFFFAOYSA-N
MW1211.73 g/mol
LogP26.69
Rot. Bonds8

About 1-methoxy-4-methylbenzene;2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-octylbenzene;2-methylpyrene

1-methoxy-4-methylbenzene;2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-octylbenzene;2-methylpyrene (PubChem CID 158220963) has the molecular formula C92H90O and a molecular weight of 1211.73 g/mol. Its IUPAC name is 1-methoxy-4-methylbenzene;2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-octylbenzene;2-methylpyrene.

Molecular Properties

Compound Name1-methoxy-4-methylbenzene;2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-octylbenzene;2-methylpyrene
PubChem CID158220963
Molecular FormulaC92H90O
Molecular Weight1211.73 g/mol
Exact Mass1210.70
IUPAC Name1-methoxy-4-methylbenzene;2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-octylbenzene;2-methylpyrene
SMILESCCCCCCCCc1ccc(C)cc1.COc1ccc(C)cc1.Cc1c2ccccc2cc2ccccc12.Cc1cc2ccc3cccc4ccc(c1)c2c34.Cc1ccc2cc3ccccc3cc2c1.Cc1ccc2ccccc2c1.Cc1cccc2ccccc12
InChIInChI=1S/C17H12.2C15H12.C15H24.2C11H10.C8H10O/c1-11-9-14-7-5-12-3-2-4-13-6-8-15(10-11)17(14)16(12)13;1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)13;1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11;1-3-4-5-6-7-8-9-15-12-10-14(2)11-13-15;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-3-5-8(9-2)6-4-7/h2-10H,1H3;2*2-10H,1H3;10-13H,3-9H2,1-2H3;2*2-8H,1H3;3-6H,1-2H3
InChIKeyGDFUJLZLQYNDRS-UHFFFAOYSA-N
XLogP26.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001211.73
LogP ≤ 526.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;9-methylphenanthrene;toluene
CID 158097915
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
9-methylanthracene;2-methylnaphthalene
CID 159699144
2-methyl-6-(4-octylphenyl)naphthalene
CID 59917182
3-butylpicene;3-decylpicene;3,10-di(tetradecyl)picene;3-dodecylpicene;3-ethylpicene;3-heptylpicene;3-hexylpicene;3-methylpicene;3-nonylpicene;3-octylpicene;3-pentylpicene;3-propylpicene;3-tetradecylpicene;3-tridecylpicene;3-undecylpicene
CID 158031871
2-octylanthracene
CID 23131226
anthracene;benzene;9,10-dimethylanthracene;ethane;9-methylanthracene;naphthalene;propane;1,2-xylene;1,3-xylene;1,4-xylene
CID 158806835
9-naphthalen-2-yl-2-octylanthracene
CID 174689718
1,2-dimethylnaphthalene;1,3-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene
CID 157418786
9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,7-dimethylpyrene;1-methyl-4-(4-methylphenyl)benzene
CID 159442583
1,2,3,4-tetrakis(4-dodecylphenyl)-5,6-bis[4-(4-methoxyphenyl)phenyl]benzene
CID 145196769
1,2,3,4-tetrakis(4-hexylphenyl)pyrene
CID 165177042

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-methylbenzene;2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-octylbenzene;2-methylpyrene?
The IUPAC name of 1-methoxy-4-methylbenzene;2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-octylbenzene;2-methylpyrene (CID 158220963) is 1-methoxy-4-methylbenzene;2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-octylbenzene;2-methylpyrene.
What is the SMILES notation for 1-methoxy-4-methylbenzene;2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-octylbenzene;2-methylpyrene?
The canonical SMILES for 1-methoxy-4-methylbenzene;2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-octylbenzene;2-methylpyrene is CCCCCCCCc1ccc(C)cc1.COc1ccc(C)cc1.Cc1c2ccccc2cc2ccccc12.Cc1cc2ccc3cccc4ccc(c1)c2c34.Cc1ccc2cc3ccccc3cc2c1.Cc1ccc2ccccc2c1.Cc1cccc2ccccc12.
What is the InChIKey of 1-methoxy-4-methylbenzene;2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-octylbenzene;2-methylpyrene?
The InChIKey is GDFUJLZLQYNDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12.2C15H12.C15H24.2C11H10.C8H10O/c1-11-9-14-7-5-12-3-2-4-13-6-8-15(10-11)17(14)16(12)13;1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)13;1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11;1-3-4-5-6-7-8-9-15-12-10-14(2)11-13-15;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-3-5-8(9-2)6-4-7/h2-10H,1H3;2*2-10H,1H3;10-13H,3-9H2,1-2H3;2*2-8H,1H3;3-6H,1-2H3.
What are the key properties of 1-methoxy-4-methylbenzene;2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-octylbenzene;2-methylpyrene?
1-methoxy-4-methylbenzene;2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-octylbenzene;2-methylpyrene has a molecular weight of 1211.73 g/mol, XLogP of 26.69, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-methylbenzene;2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-octylbenzene;2-methylpyrene is sourced from PubChem (CID 158220963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).