9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,7-dimethylpyrene;1-methyl-4-(4-methylphenyl)benzene

C72H66 — CID 159442583

IUPAC9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,7-dimethylpyrene;1-methyl-4-(4-methylphenyl)benzene
SMILESCc1c2ccccc2c(C)c2ccccc12.Cc1cc2ccc3cc(C)cc4ccc(c1)c2c34.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C)c2ccccc12.Cc1cccc2c(C)cccc12
InChIInChI=1S/C18H14.C16H14.C14H14.2C12H12/c1-11-7-13-3-5-15-9-12(2)10-16-6-4-14(8-11)17(13)18(15)16;1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;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/h3-10H,1-2H3;3-10H,1-2H3;3-10H,1-2H3;2*3-8H,1-2H3
InChIKeyLSIYGSLGRFAODD-UHFFFAOYSA-N
MW931.32 g/mol
LogP20.69
Rot. Bonds1

About 9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,7-dimethylpyrene;1-methyl-4-(4-methylphenyl)benzene

9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,7-dimethylpyrene;1-methyl-4-(4-methylphenyl)benzene (PubChem CID 159442583) has the molecular formula C72H66 and a molecular weight of 931.32 g/mol. Its IUPAC name is 9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,7-dimethylpyrene;1-methyl-4-(4-methylphenyl)benzene.

Molecular Properties

Compound Name9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,7-dimethylpyrene;1-methyl-4-(4-methylphenyl)benzene
PubChem CID159442583
Molecular FormulaC72H66
Molecular Weight931.32 g/mol
Exact Mass930.52
IUPAC Name9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,7-dimethylpyrene;1-methyl-4-(4-methylphenyl)benzene
SMILESCc1c2ccccc2c(C)c2ccccc12.Cc1cc2ccc3cc(C)cc4ccc(c1)c2c34.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C)c2ccccc12.Cc1cccc2c(C)cccc12
InChIInChI=1S/C18H14.C16H14.C14H14.2C12H12/c1-11-7-13-3-5-15-9-12(2)10-16-6-4-14(8-11)17(13)18(15)16;1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;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/h3-10H,1-2H3;3-10H,1-2H3;3-10H,1-2H3;2*3-8H,1-2H3
InChIKeyLSIYGSLGRFAODD-UHFFFAOYSA-N
XLogP20.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.32
LogP ≤ 520.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,6-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
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
1,5-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
1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,3-dimethyl-5-phenylbenzene;1,2,3,4,5,6-hexamethylbenzene;1-methyl-4-(4-methylphenyl)benzene;1,2,4,5-tetramethylbenzene;1,3-xylene;1,4-xylene
CID 159076135
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-methyl-4-[4-[4-(6-methylnaphthalen-2-yl)naphthalen-1-yl]naphthalen-1-yl]naphthalene
CID 59169275
1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;bis(1-methylnaphthalene);bis(2-methylnaphthalene)
CID 159884884
1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,3-xylene;1,4-xylene
CID 162002559
9,10-dimethylanthracene;1,4-dimethylnaphthalene;methane
CID 160811650
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-methyl-6-(4-methylnaphthalen-1-yl)anthracene
CID 123178820

Frequently Asked Questions

What is the IUPAC name of 9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,7-dimethylpyrene;1-methyl-4-(4-methylphenyl)benzene?
The IUPAC name of 9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,7-dimethylpyrene;1-methyl-4-(4-methylphenyl)benzene (CID 159442583) is 9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,7-dimethylpyrene;1-methyl-4-(4-methylphenyl)benzene.
What is the SMILES notation for 9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,7-dimethylpyrene;1-methyl-4-(4-methylphenyl)benzene?
The canonical SMILES for 9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,7-dimethylpyrene;1-methyl-4-(4-methylphenyl)benzene is Cc1c2ccccc2c(C)c2ccccc12.Cc1cc2ccc3cc(C)cc4ccc(c1)c2c34.Cc1ccc(-c2ccc(C)cc2)cc1.Cc1ccc(C)c2ccccc12.Cc1cccc2c(C)cccc12.
What is the InChIKey of 9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,7-dimethylpyrene;1-methyl-4-(4-methylphenyl)benzene?
The InChIKey is LSIYGSLGRFAODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14.C16H14.C14H14.2C12H12/c1-11-7-13-3-5-15-9-12(2)10-16-6-4-14(8-11)17(13)18(15)16;1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14;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/h3-10H,1-2H3;3-10H,1-2H3;3-10H,1-2H3;2*3-8H,1-2H3.
What are the key properties of 9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,7-dimethylpyrene;1-methyl-4-(4-methylphenyl)benzene?
9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,7-dimethylpyrene;1-methyl-4-(4-methylphenyl)benzene has a molecular weight of 931.32 g/mol, XLogP of 20.69, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,7-dimethylpyrene;1-methyl-4-(4-methylphenyl)benzene is sourced from PubChem (CID 159442583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).