ethane;1-methyl-4-phenylbenzene;toluene

C38H48 — CID 159803578

IUPACethane;1-methyl-4-phenylbenzene;toluene
SMILESCC.CC.Cc1ccc(-c2ccccc2)cc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C13H12.3C7H8.2C2H6/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;3*1-7-5-3-2-4-6-7;2*1-2/h2-10H,1H3;3*2-6H,1H3;2*1-2H3
InChIKeyNKCGQFMZRVDFBW-UHFFFAOYSA-N
MW504.80 g/mol
LogP11.70
Rot. Bonds1

About ethane;1-methyl-4-phenylbenzene;toluene

ethane;1-methyl-4-phenylbenzene;toluene (PubChem CID 159803578) has the molecular formula C38H48 and a molecular weight of 504.80 g/mol. Its IUPAC name is ethane;1-methyl-4-phenylbenzene;toluene.

Molecular Properties

Compound Nameethane;1-methyl-4-phenylbenzene;toluene
PubChem CID159803578
Molecular FormulaC38H48
Molecular Weight504.80 g/mol
Exact Mass504.38
IUPAC Nameethane;1-methyl-4-phenylbenzene;toluene
SMILESCC.CC.Cc1ccc(-c2ccccc2)cc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C13H12.3C7H8.2C2H6/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;3*1-7-5-3-2-4-6-7;2*1-2/h2-10H,1H3;3*2-6H,1H3;2*1-2H3
InChIKeyNKCGQFMZRVDFBW-UHFFFAOYSA-N
XLogP11.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.80
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

ethane;1-methyl-4-phenylbenzene;toluene
CID 157456524
ethane;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene
CID 142405863
ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)
CID 159318661
ethane;methane;1-methyl-4-phenylbenzene
CID 143611995
1,1'-biphenyl;toluene
CID 18366440
1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene
CID 123859615
benzene;ethane;1-methyl-4-(4-methylphenyl)benzene
CID 161197560
bis(1,1'-biphenyl);ethane;naphthalene;toluene
CID 159439473
ethane;toluene
CID 91350799
1,4-bis[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene;ethane;1-phenyl-4-[4-[4-[4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 162041275
benzene;ethane;toluene
CID 158929596
1,1'-biphenyl;1,3-diphenylbenzene;1,4-diphenylbenzene;ethane;toluene
CID 165006736

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-phenylbenzene;toluene?
The IUPAC name of ethane;1-methyl-4-phenylbenzene;toluene (CID 159803578) is ethane;1-methyl-4-phenylbenzene;toluene.
What is the SMILES notation for ethane;1-methyl-4-phenylbenzene;toluene?
The canonical SMILES for ethane;1-methyl-4-phenylbenzene;toluene is CC.CC.Cc1ccc(-c2ccccc2)cc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of ethane;1-methyl-4-phenylbenzene;toluene?
The InChIKey is NKCGQFMZRVDFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.3C7H8.2C2H6/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;3*1-7-5-3-2-4-6-7;2*1-2/h2-10H,1H3;3*2-6H,1H3;2*1-2H3.
What are the key properties of ethane;1-methyl-4-phenylbenzene;toluene?
ethane;1-methyl-4-phenylbenzene;toluene has a molecular weight of 504.80 g/mol, XLogP of 11.70, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-phenylbenzene;toluene is sourced from PubChem (CID 159803578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).