1,1'-biphenyl;ethane;naphthalene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene

C61H90 — CID 159707891

IUPAC1,1'-biphenyl;ethane;naphthalene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene
SMILESCC.CC.CC.CC.CC.CC.Cc1cc(C)cc(C)c1.Cc1ccc(C)c(C)c1.Cc1cccc(C)c1C.c1ccc(-c2ccccc2)cc1.c1ccc2ccccc2c1
InChIInChI=1S/C12H10.C10H8.3C9H12.6C2H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;1-7-4-8(2)6-9(3)5-7;1-7-4-5-8(2)9(3)6-7;1-7-5-4-6-8(2)9(7)3;6*1-2/h1-10H;1-8H;3*4-6H,1-3H3;6*1-2H3
InChIKeyMYLKLXVHMOZCIX-UHFFFAOYSA-N
MW823.39 g/mol
LogP20.19
Rot. Bonds1

About 1,1'-biphenyl;ethane;naphthalene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene

1,1'-biphenyl;ethane;naphthalene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene (PubChem CID 159707891) has the molecular formula C61H90 and a molecular weight of 823.39 g/mol. Its IUPAC name is 1,1'-biphenyl;ethane;naphthalene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene.

Molecular Properties

Compound Name1,1'-biphenyl;ethane;naphthalene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene
PubChem CID159707891
Molecular FormulaC61H90
Molecular Weight823.39 g/mol
Exact Mass822.70
IUPAC Name1,1'-biphenyl;ethane;naphthalene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene
SMILESCC.CC.CC.CC.CC.CC.Cc1cc(C)cc(C)c1.Cc1ccc(C)c(C)c1.Cc1cccc(C)c1C.c1ccc(-c2ccccc2)cc1.c1ccc2ccccc2c1
InChIInChI=1S/C12H10.C10H8.3C9H12.6C2H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;1-7-4-8(2)6-9(3)5-7;1-7-4-5-8(2)9(3)6-7;1-7-5-4-6-8(2)9(7)3;6*1-2/h1-10H;1-8H;3*4-6H,1-3H3;6*1-2H3
InChIKeyMYLKLXVHMOZCIX-UHFFFAOYSA-N
XLogP20.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.39
LogP ≤ 520.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 159639769
bis(1,2,3,5-tetramethylbenzene);1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,3-xylene
CID 162078013
benzene;ethane;1,2,3,4,5,6-hexamethylbenzene;bis(1-methyl-4-(4-methylphenyl)benzene);naphthalene;1,2,3,4,5-pentamethylbenzene;1,2,4-trimethylbenzene;bis(1,4-xylene)
CID 162023657
1,2,3,4-tetramethylbenzene;1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;tris(1,2,4-trimethylbenzene);1,3,5-trimethylbenzene;1,3-xylene;1,4-xylene
CID 158819449
methane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3-xylene
CID 158693883
toluene;1,2,4-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161480766
bis(1,2-dimethyl-4-(2-methylphenyl)benzene);bis(1,2-dimethyl-4-phenylbenzene);1-(3,4-dimethylphenyl)-2,4-dimethylbenzene;bis(1,2,3,5-tetramethylbenzene);1,2,3-trimethylbenzene;bis(1,2,3-trimethyl-5-phenylbenzene)
CID 161130606
1,1'-biphenyl;ethane;naphthalene;1,2,4,5-tetramethylbenzene
CID 161332151
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-methyl-4-phenylnaphthalene;1-methyl-5-phenylnaphthalene;2-(4-methylphenyl)naphthalene;1,2-xylene;1,3-xylene;1,4-xylene
CID 162103415
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
1,2,3,5-tetramethylbenzene;bis(1,2,4-trimethylbenzene);1,4-xylene
CID 157447220

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;ethane;naphthalene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene?
The IUPAC name of 1,1'-biphenyl;ethane;naphthalene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene (CID 159707891) is 1,1'-biphenyl;ethane;naphthalene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene.
What is the SMILES notation for 1,1'-biphenyl;ethane;naphthalene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene?
The canonical SMILES for 1,1'-biphenyl;ethane;naphthalene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene is CC.CC.CC.CC.CC.CC.Cc1cc(C)cc(C)c1.Cc1ccc(C)c(C)c1.Cc1cccc(C)c1C.c1ccc(-c2ccccc2)cc1.c1ccc2ccccc2c1.
What is the InChIKey of 1,1'-biphenyl;ethane;naphthalene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene?
The InChIKey is MYLKLXVHMOZCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.C10H8.3C9H12.6C2H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;1-7-4-8(2)6-9(3)5-7;1-7-4-5-8(2)9(3)6-7;1-7-5-4-6-8(2)9(7)3;6*1-2/h1-10H;1-8H;3*4-6H,1-3H3;6*1-2H3.
What are the key properties of 1,1'-biphenyl;ethane;naphthalene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene?
1,1'-biphenyl;ethane;naphthalene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene has a molecular weight of 823.39 g/mol, XLogP of 20.19, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;ethane;naphthalene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene is sourced from PubChem (CID 159707891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).