7-methyl-2-phenylcyclohepta-1,3,5-triene;toluene

C21H22 — CID 142553617

IUPAC7-methyl-2-phenylcyclohepta-1,3,5-triene;toluene
SMILESCC1C=CC=CC(c2ccccc2)=C1.Cc1ccccc1
InChIInChI=1S/C14H14.C7H8/c1-12-7-5-6-10-14(11-12)13-8-3-2-4-9-13;1-7-5-3-2-4-6-7/h2-12H,1H3;2-6H,1H3
InChIKeyLKNOBZVIMRVKSB-UHFFFAOYSA-N
MW274.41 g/mol
LogP5.83
Rot. Bonds1

About 7-methyl-2-phenylcyclohepta-1,3,5-triene;toluene

7-methyl-2-phenylcyclohepta-1,3,5-triene;toluene (PubChem CID 142553617) has the molecular formula C21H22 and a molecular weight of 274.41 g/mol. Its IUPAC name is 7-methyl-2-phenylcyclohepta-1,3,5-triene;toluene.

Molecular Properties

Compound Name7-methyl-2-phenylcyclohepta-1,3,5-triene;toluene
PubChem CID142553617
Molecular FormulaC21H22
Molecular Weight274.41 g/mol
Exact Mass274.17
IUPAC Name7-methyl-2-phenylcyclohepta-1,3,5-triene;toluene
SMILESCC1C=CC=CC(c2ccccc2)=C1.Cc1ccccc1
InChIInChI=1S/C14H14.C7H8/c1-12-7-5-6-10-14(11-12)13-8-3-2-4-9-13;1-7-5-3-2-4-6-7/h2-12H,1H3;2-6H,1H3
InChIKeyLKNOBZVIMRVKSB-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.41
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,1'-biphenyl;toluene
CID 18366440
7-methyl-3-(4-methylphenyl)cyclohepta-1,3,5-triene
CID 142063808
1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene
CID 123859615
benzene;toluene
CID 158487474
methylcyclotriacontapentadecaene
CID 101240530
titanium(2+);toluene
CID 22023820
cyclobutadienylbenzene
CID 86042442
ethane;1-methyl-4-phenylbenzene;toluene
CID 159803578
ethane;1-methyl-4-phenylbenzene;toluene
CID 157456524
methanol;titanium;toluene
CID 160815635
hydroxysilane;toluene
CID 174524422
hydron;toluene
CID 173046685

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-phenylcyclohepta-1,3,5-triene;toluene?
The IUPAC name of 7-methyl-2-phenylcyclohepta-1,3,5-triene;toluene (CID 142553617) is 7-methyl-2-phenylcyclohepta-1,3,5-triene;toluene.
What is the SMILES notation for 7-methyl-2-phenylcyclohepta-1,3,5-triene;toluene?
The canonical SMILES for 7-methyl-2-phenylcyclohepta-1,3,5-triene;toluene is CC1C=CC=CC(c2ccccc2)=C1.Cc1ccccc1.
What is the InChIKey of 7-methyl-2-phenylcyclohepta-1,3,5-triene;toluene?
The InChIKey is LKNOBZVIMRVKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14.C7H8/c1-12-7-5-6-10-14(11-12)13-8-3-2-4-9-13;1-7-5-3-2-4-6-7/h2-12H,1H3;2-6H,1H3.
What are the key properties of 7-methyl-2-phenylcyclohepta-1,3,5-triene;toluene?
7-methyl-2-phenylcyclohepta-1,3,5-triene;toluene has a molecular weight of 274.41 g/mol, XLogP of 5.83, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-phenylcyclohepta-1,3,5-triene;toluene is sourced from PubChem (CID 142553617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).