1-bromo-4-(2-methylpropyl)benzene;tert-butylcyclobutane;2,3-dimethylhexane;3-methylbutylsulfonylbenzene;4-methylpent-1-ene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene

C126H199BrN4O4S3 — CID 165094548

IUPAC1-bromo-4-(2-methylpropyl)benzene;tert-butylcyclobutane;2,3-dimethylhexane;3-methylbutylsulfonylbenzene;4-methylpent-1-ene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
SMILESC=CCC(C)C.CC(C)(C)C1CCC1.CC(C)C1CC2C=CC1C2.CC(C)C1CCCCC1.CC(C)CCS(=O)(=O)c1ccccc1.CC(C)Cc1ccc(Br)cc1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccoc1.CC(C)c1ccsc1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1ncc[nH]1.CCCC(C)C(C)C.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C11H16O2S.C10H13Br.C10H12N2.C10H16.2C10H14.C9H18.C8H16.C8H18.2C7H10O.2C7H10S.C6H10N2.C6H12/c1-10(2)8-9-14(12,13)11-6-4-3-5-7-11;1-8(2)7-9-3-5-10(11)6-4-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)10-6-8-3-4-9(10)5-8;2*1-8(2)10-6-4-9(3)5-7-10;1-8(2)9-6-4-3-5-7-9;1-8(2,3)7-5-4-6-7;1-5-6-8(4)7(2)3;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-7-3-4-8-6;1-4-5-6(2)3/h3-7,10H,8-9H2,1-2H3;3-6,8H,7H2,1-2H3;3-7H,1-2H3,(H,11,12);3-4,7-10H,5-6H2,1-2H3;2*4-8H,1-3H3;8-9H,3-7H2,1-2H3;7H,4-6H2,1-3H3;7-8H,5-6H2,1-4H3;4*3-6H,1-2H3;3-5H,1-2H3,(H,7,8);4,6H,1,5H2,2-3H3
InChIKeyXGRCIFDVGLYTAB-UHFFFAOYSA-N
MW2010.11 g/mol
LogP41.37
Rot. Bonds21

About 1-bromo-4-(2-methylpropyl)benzene;tert-butylcyclobutane;2,3-dimethylhexane;3-methylbutylsulfonylbenzene;4-methylpent-1-ene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene

1-bromo-4-(2-methylpropyl)benzene;tert-butylcyclobutane;2,3-dimethylhexane;3-methylbutylsulfonylbenzene;4-methylpent-1-ene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene (PubChem CID 165094548) has the molecular formula C126H199BrN4O4S3 and a molecular weight of 2010.11 g/mol. Its IUPAC name is 1-bromo-4-(2-methylpropyl)benzene;tert-butylcyclobutane;2,3-dimethylhexane;3-methylbutylsulfonylbenzene;4-methylpent-1-ene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene.

Molecular Properties

Compound Name1-bromo-4-(2-methylpropyl)benzene;tert-butylcyclobutane;2,3-dimethylhexane;3-methylbutylsulfonylbenzene;4-methylpent-1-ene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
PubChem CID165094548
Molecular FormulaC126H199BrN4O4S3
Molecular Weight2010.11 g/mol
Exact Mass2007.38
IUPAC Name1-bromo-4-(2-methylpropyl)benzene;tert-butylcyclobutane;2,3-dimethylhexane;3-methylbutylsulfonylbenzene;4-methylpent-1-ene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
SMILESC=CCC(C)C.CC(C)(C)C1CCC1.CC(C)C1CC2C=CC1C2.CC(C)C1CCCCC1.CC(C)CCS(=O)(=O)c1ccccc1.CC(C)Cc1ccc(Br)cc1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccoc1.CC(C)c1ccsc1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1ncc[nH]1.CCCC(C)C(C)C.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C11H16O2S.C10H13Br.C10H12N2.C10H16.2C10H14.C9H18.C8H16.C8H18.2C7H10O.2C7H10S.C6H10N2.C6H12/c1-10(2)8-9-14(12,13)11-6-4-3-5-7-11;1-8(2)7-9-3-5-10(11)6-4-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)10-6-8-3-4-9(10)5-8;2*1-8(2)10-6-4-9(3)5-7-10;1-8(2)9-6-4-3-5-7-9;1-8(2,3)7-5-4-6-7;1-5-6-8(4)7(2)3;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-7-3-4-8-6;1-4-5-6(2)3/h3-7,10H,8-9H2,1-2H3;3-6,8H,7H2,1-2H3;3-7H,1-2H3,(H,11,12);3-4,7-10H,5-6H2,1-2H3;2*4-8H,1-3H3;8-9H,3-7H2,1-2H3;7H,4-6H2,1-3H3;7-8H,5-6H2,1-4H3;4*3-6H,1-2H3;3-5H,1-2H3,(H,7,8);4,6H,1,5H2,2-3H3
InChIKeyXGRCIFDVGLYTAB-UHFFFAOYSA-N
XLogP41.37
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002010.11
LogP ≤ 541.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-bromo-4-(2-methylpropyl)benzene;tert-butylcyclobutane;2,3-dimethylhexane;3-methylbutylsulfonylbenzene;4-methylpent-1-ene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-methylpropyl)benzene;tert-butylcyclobutane;2,3-dimethylhexane;3-methylbutylsulfonylbenzene;4-methylpent-1-ene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
The IUPAC name of 1-bromo-4-(2-methylpropyl)benzene;tert-butylcyclobutane;2,3-dimethylhexane;3-methylbutylsulfonylbenzene;4-methylpent-1-ene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene (CID 165094548) is 1-bromo-4-(2-methylpropyl)benzene;tert-butylcyclobutane;2,3-dimethylhexane;3-methylbutylsulfonylbenzene;4-methylpent-1-ene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene.
What is the SMILES notation for 1-bromo-4-(2-methylpropyl)benzene;tert-butylcyclobutane;2,3-dimethylhexane;3-methylbutylsulfonylbenzene;4-methylpent-1-ene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
The canonical SMILES for 1-bromo-4-(2-methylpropyl)benzene;tert-butylcyclobutane;2,3-dimethylhexane;3-methylbutylsulfonylbenzene;4-methylpent-1-ene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene is C=CCC(C)C.CC(C)(C)C1CCC1.CC(C)C1CC2C=CC1C2.CC(C)C1CCCCC1.CC(C)CCS(=O)(=O)c1ccccc1.CC(C)Cc1ccc(Br)cc1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccoc1.CC(C)c1ccsc1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1ncc[nH]1.CCCC(C)C(C)C.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.
What is the InChIKey of 1-bromo-4-(2-methylpropyl)benzene;tert-butylcyclobutane;2,3-dimethylhexane;3-methylbutylsulfonylbenzene;4-methylpent-1-ene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
The InChIKey is XGRCIFDVGLYTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S.C10H13Br.C10H12N2.C10H16.2C10H14.C9H18.C8H16.C8H18.2C7H10O.2C7H10S.C6H10N2.C6H12/c1-10(2)8-9-14(12,13)11-6-4-3-5-7-11;1-8(2)7-9-3-5-10(11)6-4-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)10-6-8-3-4-9(10)5-8;2*1-8(2)10-6-4-9(3)5-7-10;1-8(2)9-6-4-3-5-7-9;1-8(2,3)7-5-4-6-7;1-5-6-8(4)7(2)3;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-7-3-4-8-6;1-4-5-6(2)3/h3-7,10H,8-9H2,1-2H3;3-6,8H,7H2,1-2H3;3-7H,1-2H3,(H,11,12);3-4,7-10H,5-6H2,1-2H3;2*4-8H,1-3H3;8-9H,3-7H2,1-2H3;7H,4-6H2,1-3H3;7-8H,5-6H2,1-4H3;4*3-6H,1-2H3;3-5H,1-2H3,(H,7,8);4,6H,1,5H2,2-3H3.
What are the key properties of 1-bromo-4-(2-methylpropyl)benzene;tert-butylcyclobutane;2,3-dimethylhexane;3-methylbutylsulfonylbenzene;4-methylpent-1-ene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
1-bromo-4-(2-methylpropyl)benzene;tert-butylcyclobutane;2,3-dimethylhexane;3-methylbutylsulfonylbenzene;4-methylpent-1-ene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene has a molecular weight of 2010.11 g/mol, XLogP of 41.37, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-methylpropyl)benzene;tert-butylcyclobutane;2,3-dimethylhexane;3-methylbutylsulfonylbenzene;4-methylpent-1-ene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene is sourced from PubChem (CID 165094548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).