bis(1-bromo-4-butan-2-ylbenzene);tetrakis(butan-2-ylbenzene);bis(5-butan-2-yl-1,3-benzodioxole);1-butan-2-yl-4-chlorobenzene;tris(1-butan-2-yl-3,5-dimethoxybenzene);1-butan-2-yl-4-methoxybenzene;hexakis(3-butan-2-ylphenol);4-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;methane

C263H475Br2ClO20 — CID 161302413

IUPACbis(1-bromo-4-butan-2-ylbenzene);tetrakis(butan-2-ylbenzene);bis(5-butan-2-yl-1,3-benzodioxole);1-butan-2-yl-4-chlorobenzene;tris(1-butan-2-yl-3,5-dimethoxybenzene);1-butan-2-yl-4-methoxybenzene;hexakis(3-butan-2-ylphenol);4-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)c1cc(OC)cc(OC)c1.CCC(C)c1cc(OC)cc(OC)c1.CCC(C)c1cc(OC)cc(OC)c1.CCC(C)c1ccc(Br)cc1.CCC(C)c1ccc(Br)cc1.CCC(C)c1ccc(Cl)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC)cc1.CCC(C)c1ccc2c(c1)OCO2.CCC(C)c1ccc2c(c1)OCO2.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(OC(C)=O)c1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1
InChIInChI=1S/3C12H18O2.C12H16O2.2C11H14O2.C11H16O.2C10H13Br.C10H13Cl.7C10H14O.4C10H14.42CH4/c3*1-5-9(2)10-6-11(13-3)8-12(7-10)14-4;1-4-9(2)11-6-5-7-12(8-11)14-10(3)13;2*1-3-8(2)9-4-5-10-11(6-9)13-7-12-10;1-4-9(2)10-5-7-11(12-3)8-6-10;4*1-3-8(2)9-4-6-10(11)7-5-9;6*1-3-8(2)9-5-4-6-10(11)7-9;4*1-3-9(2)10-7-5-4-6-8-10;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3*6-9H,5H2,1-4H3;5-9H,4H2,1-3H3;2*4-6,8H,3,7H2,1-2H3;5-9H,4H2,1-3H3;3*4-8H,3H2,1-2H3;7*4-8,11H,3H2,1-2H3;4*4-9H,3H2,1-2H3;42*1H4
InChIKeyVHUJSECPRDPUKL-UHFFFAOYSA-N
MW4152.93 g/mol
LogP93.48
Rot. Bonds50

About bis(1-bromo-4-butan-2-ylbenzene);tetrakis(butan-2-ylbenzene);bis(5-butan-2-yl-1,3-benzodioxole);1-butan-2-yl-4-chlorobenzene;tris(1-butan-2-yl-3,5-dimethoxybenzene);1-butan-2-yl-4-methoxybenzene;hexakis(3-butan-2-ylphenol);4-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;methane

bis(1-bromo-4-butan-2-ylbenzene);tetrakis(butan-2-ylbenzene);bis(5-butan-2-yl-1,3-benzodioxole);1-butan-2-yl-4-chlorobenzene;tris(1-butan-2-yl-3,5-dimethoxybenzene);1-butan-2-yl-4-methoxybenzene;hexakis(3-butan-2-ylphenol);4-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;methane (PubChem CID 161302413) has the molecular formula C263H475Br2ClO20 and a molecular weight of 4152.93 g/mol. Its IUPAC name is bis(1-bromo-4-butan-2-ylbenzene);tetrakis(butan-2-ylbenzene);bis(5-butan-2-yl-1,3-benzodioxole);1-butan-2-yl-4-chlorobenzene;tris(1-butan-2-yl-3,5-dimethoxybenzene);1-butan-2-yl-4-methoxybenzene;hexakis(3-butan-2-ylphenol);4-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;methane.

Molecular Properties

Compound Namebis(1-bromo-4-butan-2-ylbenzene);tetrakis(butan-2-ylbenzene);bis(5-butan-2-yl-1,3-benzodioxole);1-butan-2-yl-4-chlorobenzene;tris(1-butan-2-yl-3,5-dimethoxybenzene);1-butan-2-yl-4-methoxybenzene;hexakis(3-butan-2-ylphenol);4-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;methane
PubChem CID161302413
Molecular FormulaC263H475Br2ClO20
Molecular Weight4152.93 g/mol
Exact Mass4147.42
IUPAC Namebis(1-bromo-4-butan-2-ylbenzene);tetrakis(butan-2-ylbenzene);bis(5-butan-2-yl-1,3-benzodioxole);1-butan-2-yl-4-chlorobenzene;tris(1-butan-2-yl-3,5-dimethoxybenzene);1-butan-2-yl-4-methoxybenzene;hexakis(3-butan-2-ylphenol);4-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)c1cc(OC)cc(OC)c1.CCC(C)c1cc(OC)cc(OC)c1.CCC(C)c1cc(OC)cc(OC)c1.CCC(C)c1ccc(Br)cc1.CCC(C)c1ccc(Br)cc1.CCC(C)c1ccc(Cl)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC)cc1.CCC(C)c1ccc2c(c1)OCO2.CCC(C)c1ccc2c(c1)OCO2.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(OC(C)=O)c1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1
InChIInChI=1S/3C12H18O2.C12H16O2.2C11H14O2.C11H16O.2C10H13Br.C10H13Cl.7C10H14O.4C10H14.42CH4/c3*1-5-9(2)10-6-11(13-3)8-12(7-10)14-4;1-4-9(2)11-6-5-7-12(8-11)14-10(3)13;2*1-3-8(2)9-4-5-10-11(6-9)13-7-12-10;1-4-9(2)10-5-7-11(12-3)8-6-10;4*1-3-8(2)9-4-6-10(11)7-5-9;6*1-3-8(2)9-5-4-6-10(11)7-9;4*1-3-9(2)10-7-5-4-6-8-10;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3*6-9H,5H2,1-4H3;5-9H,4H2,1-3H3;2*4-6,8H,3,7H2,1-2H3;5-9H,4H2,1-3H3;3*4-8H,3H2,1-2H3;7*4-8,11H,3H2,1-2H3;4*4-9H,3H2,1-2H3;42*1H4
InChIKeyVHUJSECPRDPUKL-UHFFFAOYSA-N
XLogP93.48
TPSA269.44 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds50
Heavy Atoms286
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004152.93
LogP ≤ 593.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze bis(1-bromo-4-butan-2-ylbenzene);tetrakis(butan-2-ylbenzene);bis(5-butan-2-yl-1,3-benzodioxole);1-butan-2-yl-4-chlorobenzene;tris(1-butan-2-yl-3,5-dimethoxybenzene);1-butan-2-yl-4-methoxybenzene;hexakis(3-butan-2-ylphenol);4-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;methane with MolForge

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Related Compounds

bis(butan-2-ylbenzene);4-butan-2-yl-1,2-dimethoxybenzene;(5-butan-2-yl-2,3-dimethoxyphenyl)methanol;1-butan-2-yl-4-methoxybenzene;2-butan-2-ylphenol;bis(3-butan-2-ylphenol);hexakis(4-butan-2-ylphenol)
CID 161104113
6-butan-2-ylbenzo[f][1,3]benzodioxole
CID 142309916
3-butan-2-ylphenol;4-butan-2-ylphenol;2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(methoxymethyl)-5-methylbenzene
CID 159281825
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
N-[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-4-chlorobenzamide
CID 92865420
1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate
CID 8766447
[3-[(1R)-1-(dimethylamino)ethyl]phenyl] acetate
CID 59825274
4-N-(4-butan-2-ylphenyl)-4-N-(4-methoxyphenyl)-1-N,1-N-diphenylbenzene-1,4-diamine
CID 122451360
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
CID 27443368
benzyl N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]carbamate
CID 16802895
2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol
CID 61045491

Frequently Asked Questions

What is the IUPAC name of bis(1-bromo-4-butan-2-ylbenzene);tetrakis(butan-2-ylbenzene);bis(5-butan-2-yl-1,3-benzodioxole);1-butan-2-yl-4-chlorobenzene;tris(1-butan-2-yl-3,5-dimethoxybenzene);1-butan-2-yl-4-methoxybenzene;hexakis(3-butan-2-ylphenol);4-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;methane?
The IUPAC name of bis(1-bromo-4-butan-2-ylbenzene);tetrakis(butan-2-ylbenzene);bis(5-butan-2-yl-1,3-benzodioxole);1-butan-2-yl-4-chlorobenzene;tris(1-butan-2-yl-3,5-dimethoxybenzene);1-butan-2-yl-4-methoxybenzene;hexakis(3-butan-2-ylphenol);4-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;methane (CID 161302413) is bis(1-bromo-4-butan-2-ylbenzene);tetrakis(butan-2-ylbenzene);bis(5-butan-2-yl-1,3-benzodioxole);1-butan-2-yl-4-chlorobenzene;tris(1-butan-2-yl-3,5-dimethoxybenzene);1-butan-2-yl-4-methoxybenzene;hexakis(3-butan-2-ylphenol);4-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;methane.
What is the SMILES notation for bis(1-bromo-4-butan-2-ylbenzene);tetrakis(butan-2-ylbenzene);bis(5-butan-2-yl-1,3-benzodioxole);1-butan-2-yl-4-chlorobenzene;tris(1-butan-2-yl-3,5-dimethoxybenzene);1-butan-2-yl-4-methoxybenzene;hexakis(3-butan-2-ylphenol);4-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;methane?
The canonical SMILES for bis(1-bromo-4-butan-2-ylbenzene);tetrakis(butan-2-ylbenzene);bis(5-butan-2-yl-1,3-benzodioxole);1-butan-2-yl-4-chlorobenzene;tris(1-butan-2-yl-3,5-dimethoxybenzene);1-butan-2-yl-4-methoxybenzene;hexakis(3-butan-2-ylphenol);4-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)c1cc(OC)cc(OC)c1.CCC(C)c1cc(OC)cc(OC)c1.CCC(C)c1cc(OC)cc(OC)c1.CCC(C)c1ccc(Br)cc1.CCC(C)c1ccc(Br)cc1.CCC(C)c1ccc(Cl)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC)cc1.CCC(C)c1ccc2c(c1)OCO2.CCC(C)c1ccc2c(c1)OCO2.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(OC(C)=O)c1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.
What is the InChIKey of bis(1-bromo-4-butan-2-ylbenzene);tetrakis(butan-2-ylbenzene);bis(5-butan-2-yl-1,3-benzodioxole);1-butan-2-yl-4-chlorobenzene;tris(1-butan-2-yl-3,5-dimethoxybenzene);1-butan-2-yl-4-methoxybenzene;hexakis(3-butan-2-ylphenol);4-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;methane?
The InChIKey is VHUJSECPRDPUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H18O2.C12H16O2.2C11H14O2.C11H16O.2C10H13Br.C10H13Cl.7C10H14O.4C10H14.42CH4/c3*1-5-9(2)10-6-11(13-3)8-12(7-10)14-4;1-4-9(2)11-6-5-7-12(8-11)14-10(3)13;2*1-3-8(2)9-4-5-10-11(6-9)13-7-12-10;1-4-9(2)10-5-7-11(12-3)8-6-10;4*1-3-8(2)9-4-6-10(11)7-5-9;6*1-3-8(2)9-5-4-6-10(11)7-9;4*1-3-9(2)10-7-5-4-6-8-10;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3*6-9H,5H2,1-4H3;5-9H,4H2,1-3H3;2*4-6,8H,3,7H2,1-2H3;5-9H,4H2,1-3H3;3*4-8H,3H2,1-2H3;7*4-8,11H,3H2,1-2H3;4*4-9H,3H2,1-2H3;42*1H4.
What are the key properties of bis(1-bromo-4-butan-2-ylbenzene);tetrakis(butan-2-ylbenzene);bis(5-butan-2-yl-1,3-benzodioxole);1-butan-2-yl-4-chlorobenzene;tris(1-butan-2-yl-3,5-dimethoxybenzene);1-butan-2-yl-4-methoxybenzene;hexakis(3-butan-2-ylphenol);4-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;methane?
bis(1-bromo-4-butan-2-ylbenzene);tetrakis(butan-2-ylbenzene);bis(5-butan-2-yl-1,3-benzodioxole);1-butan-2-yl-4-chlorobenzene;tris(1-butan-2-yl-3,5-dimethoxybenzene);1-butan-2-yl-4-methoxybenzene;hexakis(3-butan-2-ylphenol);4-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;methane has a molecular weight of 4152.93 g/mol, XLogP of 93.48, 50 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-bromo-4-butan-2-ylbenzene);tetrakis(butan-2-ylbenzene);bis(5-butan-2-yl-1,3-benzodioxole);1-butan-2-yl-4-chlorobenzene;tris(1-butan-2-yl-3,5-dimethoxybenzene);1-butan-2-yl-4-methoxybenzene;hexakis(3-butan-2-ylphenol);4-butan-2-ylphenol;(3-butan-2-ylphenyl) acetate;methane is sourced from PubChem (CID 161302413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).