1,1'-biphenyl;tetrakis(butan-2-ylbenzene);chloroethane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bis(2-methylbutane);trichloride

C82H134Cl4N4 — CID 159322424

IUPAC1,1'-biphenyl;tetrakis(butan-2-ylbenzene);chloroethane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bis(2-methylbutane);trichloride
SMILESCCC(C)C.CCC(C)C.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCCl.CC[N+]12CCN(CC1)CC2.CC[N+]12CC[N+](CC)(CC1)CC2.[Cl-].[Cl-].[Cl-].c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C10H22N2.4C10H14.C8H17N2.2C5H12.C2H5Cl.3ClH/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-11-5-8-12(4-2,9-6-11)10-7-11;4*1-3-9(2)10-7-5-4-6-8-10;1-2-10-6-3-9(4-7-10)5-8-10;2*1-4-5(2)3;1-2-3;;;/h1-10H;3-10H2,1-2H3;4*4-9H,3H2,1-2H3;2-8H2,1H3;2*5H,4H2,1-3H3;2H2,1H3;3*1H/q;+2;;;;;+1;;;;;;/p-3
InChIKeyRVGIAEYIFLQICQ-UHFFFAOYSA-K
MW1317.81 g/mol
LogP13.36
Rot. Bonds14

About 1,1'-biphenyl;tetrakis(butan-2-ylbenzene);chloroethane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bis(2-methylbutane);trichloride

1,1'-biphenyl;tetrakis(butan-2-ylbenzene);chloroethane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bis(2-methylbutane);trichloride (PubChem CID 159322424) has the molecular formula C82H134Cl4N4 and a molecular weight of 1317.81 g/mol. Its IUPAC name is 1,1'-biphenyl;tetrakis(butan-2-ylbenzene);chloroethane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bis(2-methylbutane);trichloride.

Molecular Properties

Compound Name1,1'-biphenyl;tetrakis(butan-2-ylbenzene);chloroethane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bis(2-methylbutane);trichloride
PubChem CID159322424
Molecular FormulaC82H134Cl4N4
Molecular Weight1317.81 g/mol
Exact Mass1314.94
IUPAC Name1,1'-biphenyl;tetrakis(butan-2-ylbenzene);chloroethane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bis(2-methylbutane);trichloride
SMILESCCC(C)C.CCC(C)C.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCCl.CC[N+]12CCN(CC1)CC2.CC[N+]12CC[N+](CC)(CC1)CC2.[Cl-].[Cl-].[Cl-].c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C10H22N2.4C10H14.C8H17N2.2C5H12.C2H5Cl.3ClH/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-11-5-8-12(4-2,9-6-11)10-7-11;4*1-3-9(2)10-7-5-4-6-8-10;1-2-10-6-3-9(4-7-10)5-8-10;2*1-4-5(2)3;1-2-3;;;/h1-10H;3-10H2,1-2H3;4*4-9H,3H2,1-2H3;2-8H2,1H3;2*5H,4H2,1-3H3;2H2,1H3;3*1H/q;+2;;;;;+1;;;;;;/p-3
InChIKeyRVGIAEYIFLQICQ-UHFFFAOYSA-K
XLogP13.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001317.81
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1,1'-biphenyl;tetrakis(butan-2-ylbenzene);chloroethane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bis(2-methylbutane);trichloride with MolForge

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Related Compounds

chloroethane;1,4-diazabicyclo[2.2.2]octane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;styrene;dichloride
CID 158575228
9-(4-butan-2-ylphenyl)-10-(4-phenylphenyl)anthracene
CID 58602181
butan-2-ylbenzene;ethyl(trimethyl)azanium;chloride
CID 169426198
1-ethyl-4-[3-(4-phenylphenyl)butyl]piperazine
CID 57008677
1-N,5-N-bis(4-butan-2-ylphenyl)-1-N,5-N-bis(4-phenylphenyl)naphthalene-1,5-diamine
CID 58426696
ethane;2-methylbutane;9-phenyl-10-(4-phenylphenyl)anthracene
CID 160542444
2-[4-(4-butan-2-ylphenyl)phenyl]-5-phenyl-1,3,4-oxadiazole
CID 23522274
N-[4-[4-[N-(4-butan-2-ylphenyl)-4-[3-[4-[N-(4-butan-2-ylphenyl)-4-[4-[4-(4-phenylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]anilino]phenyl]anilino]phenyl]phenyl]anilino]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 59566466
butan-2-ylbenzene;(4-butan-2-ylphenyl)-trimethylsilane
CID 161102550
1-(4-butan-2-ylphenyl)-N-methyl-1-phenylmethanamine
CID 43483039
(4-butan-2-ylphenyl)azanium chloride
CID 91157612
4-chlorobutan-2-ylbenzene
CID 570466

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;tetrakis(butan-2-ylbenzene);chloroethane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bis(2-methylbutane);trichloride?
The IUPAC name of 1,1'-biphenyl;tetrakis(butan-2-ylbenzene);chloroethane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bis(2-methylbutane);trichloride (CID 159322424) is 1,1'-biphenyl;tetrakis(butan-2-ylbenzene);chloroethane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bis(2-methylbutane);trichloride.
What is the SMILES notation for 1,1'-biphenyl;tetrakis(butan-2-ylbenzene);chloroethane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bis(2-methylbutane);trichloride?
The canonical SMILES for 1,1'-biphenyl;tetrakis(butan-2-ylbenzene);chloroethane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bis(2-methylbutane);trichloride is CCC(C)C.CCC(C)C.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCCl.CC[N+]12CCN(CC1)CC2.CC[N+]12CC[N+](CC)(CC1)CC2.[Cl-].[Cl-].[Cl-].c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;tetrakis(butan-2-ylbenzene);chloroethane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bis(2-methylbutane);trichloride?
The InChIKey is RVGIAEYIFLQICQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H10.C10H22N2.4C10H14.C8H17N2.2C5H12.C2H5Cl.3ClH/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-11-5-8-12(4-2,9-6-11)10-7-11;4*1-3-9(2)10-7-5-4-6-8-10;1-2-10-6-3-9(4-7-10)5-8-10;2*1-4-5(2)3;1-2-3;;;/h1-10H;3-10H2,1-2H3;4*4-9H,3H2,1-2H3;2-8H2,1H3;2*5H,4H2,1-3H3;2H2,1H3;3*1H/q;+2;;;;;+1;;;;;;/p-3.
What are the key properties of 1,1'-biphenyl;tetrakis(butan-2-ylbenzene);chloroethane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bis(2-methylbutane);trichloride?
1,1'-biphenyl;tetrakis(butan-2-ylbenzene);chloroethane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bis(2-methylbutane);trichloride has a molecular weight of 1317.81 g/mol, XLogP of 13.36, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;tetrakis(butan-2-ylbenzene);chloroethane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bis(2-methylbutane);trichloride is sourced from PubChem (CID 159322424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).