1,1'-biphenyl;ethane;naphthalene;1,2,4,5-tetramethylbenzene

C48H80 — CID 161332151

IUPAC1,1'-biphenyl;ethane;naphthalene;1,2,4,5-tetramethylbenzene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)c(C)cc1C.c1ccc(-c2ccccc2)cc1.c1ccc2ccccc2c1
InChIInChI=1S/C12H10.C10H8.C10H14.8C2H6/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;1-7-5-9(3)10(4)6-8(7)2;8*1-2/h1-10H;1-8H;5-6H,1-4H3;8*1-2H3
InChIKeyVLOFZPDKRAWIEK-UHFFFAOYSA-N
MW657.17 g/mol
LogP17.32
Rot. Bonds1

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

1,1'-biphenyl;ethane;naphthalene;1,2,4,5-tetramethylbenzene (PubChem CID 161332151) has the molecular formula C48H80 and a molecular weight of 657.17 g/mol. Its IUPAC name is 1,1'-biphenyl;ethane;naphthalene;1,2,4,5-tetramethylbenzene.

Molecular Properties

Compound Name1,1'-biphenyl;ethane;naphthalene;1,2,4,5-tetramethylbenzene
PubChem CID161332151
Molecular FormulaC48H80
Molecular Weight657.17 g/mol
Exact Mass656.63
IUPAC Name1,1'-biphenyl;ethane;naphthalene;1,2,4,5-tetramethylbenzene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)c(C)cc1C.c1ccc(-c2ccccc2)cc1.c1ccc2ccccc2c1
InChIInChI=1S/C12H10.C10H8.C10H14.8C2H6/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;1-7-5-9(3)10(4)6-8(7)2;8*1-2/h1-10H;1-8H;5-6H,1-4H3;8*1-2H3
InChIKeyVLOFZPDKRAWIEK-UHFFFAOYSA-N
XLogP17.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.17
LogP ≤ 517.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Benzo[a]pyrene
CID 2336
Anthracene
CID 8418
Phenanthrene
CID 995
Pyrene
CID 31423
3-Methylcholanthrene
CID 1674
BENZ(a)ANTHRACENE
CID 5954
Benzo(ghi)perylene
CID 9117
Benzo(E)Pyrene
CID 9128
Indeno(1,2,3-cd)pyrene
CID 9131
Benzo(B)Fluoranthene
CID 9153
Benzo(K)Fluoranthene
CID 9158
Chrysene
CID 9171

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;ethane;naphthalene;1,2,4,5-tetramethylbenzene?
The IUPAC name of 1,1'-biphenyl;ethane;naphthalene;1,2,4,5-tetramethylbenzene (CID 161332151) is 1,1'-biphenyl;ethane;naphthalene;1,2,4,5-tetramethylbenzene.
What is the SMILES notation for 1,1'-biphenyl;ethane;naphthalene;1,2,4,5-tetramethylbenzene?
The canonical SMILES for 1,1'-biphenyl;ethane;naphthalene;1,2,4,5-tetramethylbenzene is CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)c(C)cc1C.c1ccc(-c2ccccc2)cc1.c1ccc2ccccc2c1.
What is the InChIKey of 1,1'-biphenyl;ethane;naphthalene;1,2,4,5-tetramethylbenzene?
The InChIKey is VLOFZPDKRAWIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.C10H8.C10H14.8C2H6/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;1-7-5-9(3)10(4)6-8(7)2;8*1-2/h1-10H;1-8H;5-6H,1-4H3;8*1-2H3.
What are the key properties of 1,1'-biphenyl;ethane;naphthalene;1,2,4,5-tetramethylbenzene?
1,1'-biphenyl;ethane;naphthalene;1,2,4,5-tetramethylbenzene has a molecular weight of 657.17 g/mol, XLogP of 17.32, 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;1,2,4,5-tetramethylbenzene is sourced from PubChem (CID 161332151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).