1,1'-biphenyl;1,3-diphenylbenzene;1,4-diphenylbenzene;ethane;toluene

C61H64 — CID 165006736

IUPAC1,1'-biphenyl;1,3-diphenylbenzene;1,4-diphenylbenzene;ethane;toluene
SMILESCC.CC.CC.Cc1ccccc1.c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.c1ccc(-c2cccc(-c3ccccc3)c2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C18H14.C12H10.C7H8.3C2H6/c1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16;1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-7-5-3-2-4-6-7;3*1-2/h2*1-14H;1-10H;2-6H,1H3;3*1-2H3
InChIKeyJBQLKKYTTNNYDN-UHFFFAOYSA-N
MW797.18 g/mol
LogP18.47
Rot. Bonds5

About 1,1'-biphenyl;1,3-diphenylbenzene;1,4-diphenylbenzene;ethane;toluene

1,1'-biphenyl;1,3-diphenylbenzene;1,4-diphenylbenzene;ethane;toluene (PubChem CID 165006736) has the molecular formula C61H64 and a molecular weight of 797.18 g/mol. Its IUPAC name is 1,1'-biphenyl;1,3-diphenylbenzene;1,4-diphenylbenzene;ethane;toluene.

Molecular Properties

Compound Name1,1'-biphenyl;1,3-diphenylbenzene;1,4-diphenylbenzene;ethane;toluene
PubChem CID165006736
Molecular FormulaC61H64
Molecular Weight797.18 g/mol
Exact Mass796.50
IUPAC Name1,1'-biphenyl;1,3-diphenylbenzene;1,4-diphenylbenzene;ethane;toluene
SMILESCC.CC.CC.Cc1ccccc1.c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.c1ccc(-c2cccc(-c3ccccc3)c2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C18H14.C12H10.C7H8.3C2H6/c1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16;1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-7-5-3-2-4-6-7;3*1-2/h2*1-14H;1-10H;2-6H,1H3;3*1-2H3
InChIKeyJBQLKKYTTNNYDN-UHFFFAOYSA-N
XLogP18.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.18
LogP ≤ 518.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

ethane;1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 142439051
ethane;1-methyl-3-(3-phenylphenyl)benzene
CID 163289488
1-methyl-3-[3-[3-(4-phenylphenyl)phenyl]phenyl]benzene
CID 153438411
1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 58879503
ethane;1-methyl-3-phenylbenzene
CID 142040878
bis(1,3-diphenylbenzene);ethane
CID 144938975
1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene
CID 123859615
1-(3-methylphenyl)-3-phenyl-5-(3-phenylphenyl)benzene
CID 123280286
ethane;methane;1-methyl-3-phenylbenzene
CID 144644852
1-(3,5-diphenylphenyl)-3-(3-methylphenyl)-5-phenylbenzene
CID 123283333
ethane;1-methyl-4-phenylbenzene;toluene
CID 159803578
1,3-diphenylbenzene;ethane;methane
CID 171489435

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;1,3-diphenylbenzene;1,4-diphenylbenzene;ethane;toluene?
The IUPAC name of 1,1'-biphenyl;1,3-diphenylbenzene;1,4-diphenylbenzene;ethane;toluene (CID 165006736) is 1,1'-biphenyl;1,3-diphenylbenzene;1,4-diphenylbenzene;ethane;toluene.
What is the SMILES notation for 1,1'-biphenyl;1,3-diphenylbenzene;1,4-diphenylbenzene;ethane;toluene?
The canonical SMILES for 1,1'-biphenyl;1,3-diphenylbenzene;1,4-diphenylbenzene;ethane;toluene is CC.CC.CC.Cc1ccccc1.c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.c1ccc(-c2cccc(-c3ccccc3)c2)cc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;1,3-diphenylbenzene;1,4-diphenylbenzene;ethane;toluene?
The InChIKey is JBQLKKYTTNNYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14.C12H10.C7H8.3C2H6/c1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16;1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-7-5-3-2-4-6-7;3*1-2/h2*1-14H;1-10H;2-6H,1H3;3*1-2H3.
What are the key properties of 1,1'-biphenyl;1,3-diphenylbenzene;1,4-diphenylbenzene;ethane;toluene?
1,1'-biphenyl;1,3-diphenylbenzene;1,4-diphenylbenzene;ethane;toluene has a molecular weight of 797.18 g/mol, XLogP of 18.47, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;1,3-diphenylbenzene;1,4-diphenylbenzene;ethane;toluene is sourced from PubChem (CID 165006736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).