2-methylanthracene;2-methylnaphthalene;1-methyl-4-phenylbenzene;toluene

C46H42 — CID 161098980

IUPAC2-methylanthracene;2-methylnaphthalene;1-methyl-4-phenylbenzene;toluene
SMILESCc1ccc(-c2ccccc2)cc1.Cc1ccc2cc3ccccc3cc2c1.Cc1ccc2ccccc2c1.Cc1ccccc1
InChIInChI=1S/C15H12.C13H12.C11H10.C7H8/c1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-5-3-2-4-6-7/h2-10H,1H3;2-10H,1H3;2-8H,1H3;2-6H,1H3
InChIKeyUIEDXBOHAYLUOK-UHFFFAOYSA-N
MW594.84 g/mol
LogP13.11
Rot. Bonds1

About 2-methylanthracene;2-methylnaphthalene;1-methyl-4-phenylbenzene;toluene

2-methylanthracene;2-methylnaphthalene;1-methyl-4-phenylbenzene;toluene (PubChem CID 161098980) has the molecular formula C46H42 and a molecular weight of 594.84 g/mol. Its IUPAC name is 2-methylanthracene;2-methylnaphthalene;1-methyl-4-phenylbenzene;toluene.

Molecular Properties

Compound Name2-methylanthracene;2-methylnaphthalene;1-methyl-4-phenylbenzene;toluene
PubChem CID161098980
Molecular FormulaC46H42
Molecular Weight594.84 g/mol
Exact Mass594.33
IUPAC Name2-methylanthracene;2-methylnaphthalene;1-methyl-4-phenylbenzene;toluene
SMILESCc1ccc(-c2ccccc2)cc1.Cc1ccc2cc3ccccc3cc2c1.Cc1ccc2ccccc2c1.Cc1ccccc1
InChIInChI=1S/C15H12.C13H12.C11H10.C7H8/c1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-5-3-2-4-6-7/h2-10H,1H3;2-10H,1H3;2-8H,1H3;2-6H,1H3
InChIKeyUIEDXBOHAYLUOK-UHFFFAOYSA-N
XLogP13.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.84
LogP ≤ 513.11
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

Benzo[a]pyrene
CID 2336
Anthracene
CID 8418
Phenanthrene
CID 995
Pyrene
CID 31423
3-Methylcholanthrene
CID 1674
BENZ(a)ANTHRACENE
CID 5954
Benzo(ghi)perylene
CID 9117
Benzo(E)Pyrene
CID 9128
Indeno(1,2,3-cd)pyrene
CID 9131
Benzo(B)Fluoranthene
CID 9153
Benzo(K)Fluoranthene
CID 9158
Chrysene
CID 9171

Frequently Asked Questions

What is the IUPAC name of 2-methylanthracene;2-methylnaphthalene;1-methyl-4-phenylbenzene;toluene?
The IUPAC name of 2-methylanthracene;2-methylnaphthalene;1-methyl-4-phenylbenzene;toluene (CID 161098980) is 2-methylanthracene;2-methylnaphthalene;1-methyl-4-phenylbenzene;toluene.
What is the SMILES notation for 2-methylanthracene;2-methylnaphthalene;1-methyl-4-phenylbenzene;toluene?
The canonical SMILES for 2-methylanthracene;2-methylnaphthalene;1-methyl-4-phenylbenzene;toluene is Cc1ccc(-c2ccccc2)cc1.Cc1ccc2cc3ccccc3cc2c1.Cc1ccc2ccccc2c1.Cc1ccccc1.
What is the InChIKey of 2-methylanthracene;2-methylnaphthalene;1-methyl-4-phenylbenzene;toluene?
The InChIKey is UIEDXBOHAYLUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12.C13H12.C11H10.C7H8/c1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-5-3-2-4-6-7/h2-10H,1H3;2-10H,1H3;2-8H,1H3;2-6H,1H3.
What are the key properties of 2-methylanthracene;2-methylnaphthalene;1-methyl-4-phenylbenzene;toluene?
2-methylanthracene;2-methylnaphthalene;1-methyl-4-phenylbenzene;toluene has a molecular weight of 594.84 g/mol, XLogP of 13.11, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylanthracene;2-methylnaphthalene;1-methyl-4-phenylbenzene;toluene is sourced from PubChem (CID 161098980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).