1,4-dimethyl-2,5-bis(2-methylphenyl)benzene;1-methyl-3,5-diphenylbenzene;toluene

C48H46 — CID 144920257

IUPAC1,4-dimethyl-2,5-bis(2-methylphenyl)benzene;1-methyl-3,5-diphenylbenzene;toluene
SMILESCc1cc(-c2ccccc2)cc(-c2ccccc2)c1.Cc1ccccc1.Cc1ccccc1-c1cc(C)c(-c2ccccc2C)cc1C
InChIInChI=1S/C22H22.C19H16.C7H8/c1-15-9-5-7-11-19(15)21-13-18(4)22(14-17(21)3)20-12-8-6-10-16(20)2;1-15-12-18(16-8-4-2-5-9-16)14-19(13-15)17-10-6-3-7-11-17;1-7-5-3-2-4-6-7/h5-14H,1-4H3;2-14H,1H3;2-6H,1H3
InChIKeyUARHEOKXEAHGDT-UHFFFAOYSA-N
MW622.90 g/mol
LogP13.58
Rot. Bonds4

About 1,4-dimethyl-2,5-bis(2-methylphenyl)benzene;1-methyl-3,5-diphenylbenzene;toluene

1,4-dimethyl-2,5-bis(2-methylphenyl)benzene;1-methyl-3,5-diphenylbenzene;toluene (PubChem CID 144920257) has the molecular formula C48H46 and a molecular weight of 622.90 g/mol. Its IUPAC name is 1,4-dimethyl-2,5-bis(2-methylphenyl)benzene;1-methyl-3,5-diphenylbenzene;toluene.

Molecular Properties

Compound Name1,4-dimethyl-2,5-bis(2-methylphenyl)benzene;1-methyl-3,5-diphenylbenzene;toluene
PubChem CID144920257
Molecular FormulaC48H46
Molecular Weight622.90 g/mol
Exact Mass622.36
IUPAC Name1,4-dimethyl-2,5-bis(2-methylphenyl)benzene;1-methyl-3,5-diphenylbenzene;toluene
SMILESCc1cc(-c2ccccc2)cc(-c2ccccc2)c1.Cc1ccccc1.Cc1ccccc1-c1cc(C)c(-c2ccccc2C)cc1C
InChIInChI=1S/C22H22.C19H16.C7H8/c1-15-9-5-7-11-19(15)21-13-18(4)22(14-17(21)3)20-12-8-6-10-16(20)2;1-15-12-18(16-8-4-2-5-9-16)14-19(13-15)17-10-6-3-7-11-17;1-7-5-3-2-4-6-7/h5-14H,1-4H3;2-14H,1H3;2-6H,1H3
InChIKeyUARHEOKXEAHGDT-UHFFFAOYSA-N
XLogP13.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.90
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(2-methylphenyl)-3,5-diphenylbenzene;1-(3-methylphenyl)-3,5-diphenylbenzene;1-(4-methylphenyl)-3,5-diphenylbenzene
CID 163934955
1-methyl-2-(2-methylphenyl)-4-(3-phenylphenyl)benzene
CID 143578929
1-methyl-2-[2-(2-phenylphenyl)phenyl]benzene;1-methyl-2-phenyl-4-(4-phenylphenyl)benzene;1-methyl-3-[2-(2-phenylphenyl)phenyl]benzene;1-methyl-3-phenyl-5-(4-phenylphenyl)benzene;1-methyl-4-[2-(2-phenylphenyl)phenyl]benzene;1-methyl-4-phenyl-2-(4-phenylphenyl)benzene
CID 158610806
1-methyl-3-[4-[3-(4-methylphenyl)-5-phenylphenyl]phenyl]-5-phenylbenzene
CID 58892417
1-(3,5-diphenylphenyl)-3-methyl-5-phenylbenzene
CID 123422549
1-methyl-2-[2-(4-phenylphenyl)phenyl]benzene;1-methyl-2-[3-(3-phenylphenyl)phenyl]benzene;1-methyl-2-[3-(4-phenylphenyl)phenyl]benzene;1-methyl-3-[2-(4-phenylphenyl)phenyl]benzene;1-methyl-4-[2-(4-phenylphenyl)phenyl]benzene
CID 157433128
1-methyl-3,5-diphenylbenzene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;2-methyl-6-phenylnaphthalene
CID 157278644
2-methyl-1,3-diphenylbenzene;1-methyl-2-[3-(4-phenylphenyl)phenyl]benzene;1-methyl-3-[2-(4-phenylphenyl)phenyl]benzene;1-methyl-3-[3-(4-phenylphenyl)phenyl]benzene;1-methyl-3-phenyl-5-(4-phenylphenyl)benzene;1-methyl-4-[2-(4-phenylphenyl)phenyl]benzene;1-methyl-4-[3-(4-phenylphenyl)phenyl]benzene
CID 165013304
1-methyl-2-[3-(4-phenylphenyl)phenyl]benzene;1-methyl-2-phenyl-4-(4-phenylphenyl)benzene;1-methyl-3-[2-(4-phenylphenyl)phenyl]benzene;1-methyl-3-[3-(4-phenylphenyl)phenyl]benzene;1-methyl-3-phenyl-5-(4-phenylphenyl)benzene;1-methyl-4-[3-(4-phenylphenyl)phenyl]benzene
CID 159186914
1,3-bis(4-methylphenyl)benzene;1,4-bis(4-methylphenyl)benzene;ethane;1-methyl-2-(2-methylphenyl)benzene;1-methyl-2-(3-methylphenyl)benzene;1-methyl-2-(4-methylphenyl)benzene;1-methyl-3-(3-methylphenyl)benzene;1-methyl-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene
CID 158847391
ethane;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene;toluene
CID 142960014
1,1'-biphenyl;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene
CID 159346959

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2,5-bis(2-methylphenyl)benzene;1-methyl-3,5-diphenylbenzene;toluene?
The IUPAC name of 1,4-dimethyl-2,5-bis(2-methylphenyl)benzene;1-methyl-3,5-diphenylbenzene;toluene (CID 144920257) is 1,4-dimethyl-2,5-bis(2-methylphenyl)benzene;1-methyl-3,5-diphenylbenzene;toluene.
What is the SMILES notation for 1,4-dimethyl-2,5-bis(2-methylphenyl)benzene;1-methyl-3,5-diphenylbenzene;toluene?
The canonical SMILES for 1,4-dimethyl-2,5-bis(2-methylphenyl)benzene;1-methyl-3,5-diphenylbenzene;toluene is Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1.Cc1ccccc1.Cc1ccccc1-c1cc(C)c(-c2ccccc2C)cc1C.
What is the InChIKey of 1,4-dimethyl-2,5-bis(2-methylphenyl)benzene;1-methyl-3,5-diphenylbenzene;toluene?
The InChIKey is UARHEOKXEAHGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22.C19H16.C7H8/c1-15-9-5-7-11-19(15)21-13-18(4)22(14-17(21)3)20-12-8-6-10-16(20)2;1-15-12-18(16-8-4-2-5-9-16)14-19(13-15)17-10-6-3-7-11-17;1-7-5-3-2-4-6-7/h5-14H,1-4H3;2-14H,1H3;2-6H,1H3.
What are the key properties of 1,4-dimethyl-2,5-bis(2-methylphenyl)benzene;1-methyl-3,5-diphenylbenzene;toluene?
1,4-dimethyl-2,5-bis(2-methylphenyl)benzene;1-methyl-3,5-diphenylbenzene;toluene has a molecular weight of 622.90 g/mol, XLogP of 13.58, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2,5-bis(2-methylphenyl)benzene;1-methyl-3,5-diphenylbenzene;toluene is sourced from PubChem (CID 144920257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).