1-bromo-4-methylbenzene;carbon dioxide;2-(4-methylphenyl)propan-2-ol;1,1,3,5-tetramethyl-3-(4-methylphenyl)-2H-indene;4-(1,3,3-trimethyl-2H-inden-1-yl)benzoic acid;hydrate

C57H67BrO6 — CID 157074316

IUPAC1-bromo-4-methylbenzene;carbon dioxide;2-(4-methylphenyl)propan-2-ol;1,1,3,5-tetramethyl-3-(4-methylphenyl)-2H-indene;4-(1,3,3-trimethyl-2H-inden-1-yl)benzoic acid;hydrate
SMILESCC1(C)CC(C)(c2ccc(C(=O)O)cc2)c2ccccc21.Cc1ccc(Br)cc1.Cc1ccc(C(C)(C)O)cc1.Cc1ccc(C2(C)CC(C)(C)c3ccc(C)cc32)cc1.O.O=C=O
InChIInChI=1S/C20H24.C19H20O2.C10H14O.C7H7Br.CO2.H2O/c1-14-6-9-16(10-7-14)20(5)13-19(3,4)17-11-8-15(2)12-18(17)20;1-18(2)12-19(3,16-7-5-4-6-15(16)18)14-10-8-13(9-11-14)17(20)21;1-8-4-6-9(7-5-8)10(2,3)11;1-6-2-4-7(8)5-3-6;2-1-3;/h6-12H,13H2,1-5H3;4-11H,12H2,1-3H3,(H,20,21);4-7,11H,1-3H3;2-5H,1H3;;1H2
InChIKeyGPIDNVKPXMMVMG-UHFFFAOYSA-N
MW928.06 g/mol
LogP13.23
Rot. Bonds4

About 1-bromo-4-methylbenzene;carbon dioxide;2-(4-methylphenyl)propan-2-ol;1,1,3,5-tetramethyl-3-(4-methylphenyl)-2H-indene;4-(1,3,3-trimethyl-2H-inden-1-yl)benzoic acid;hydrate

1-bromo-4-methylbenzene;carbon dioxide;2-(4-methylphenyl)propan-2-ol;1,1,3,5-tetramethyl-3-(4-methylphenyl)-2H-indene;4-(1,3,3-trimethyl-2H-inden-1-yl)benzoic acid;hydrate (PubChem CID 157074316) has the molecular formula C57H67BrO6 and a molecular weight of 928.06 g/mol. Its IUPAC name is 1-bromo-4-methylbenzene;carbon dioxide;2-(4-methylphenyl)propan-2-ol;1,1,3,5-tetramethyl-3-(4-methylphenyl)-2H-indene;4-(1,3,3-trimethyl-2H-inden-1-yl)benzoic acid;hydrate.

Molecular Properties

Compound Name1-bromo-4-methylbenzene;carbon dioxide;2-(4-methylphenyl)propan-2-ol;1,1,3,5-tetramethyl-3-(4-methylphenyl)-2H-indene;4-(1,3,3-trimethyl-2H-inden-1-yl)benzoic acid;hydrate
PubChem CID157074316
Molecular FormulaC57H67BrO6
Molecular Weight928.06 g/mol
Exact Mass926.41
IUPAC Name1-bromo-4-methylbenzene;carbon dioxide;2-(4-methylphenyl)propan-2-ol;1,1,3,5-tetramethyl-3-(4-methylphenyl)-2H-indene;4-(1,3,3-trimethyl-2H-inden-1-yl)benzoic acid;hydrate
SMILESCC1(C)CC(C)(c2ccc(C(=O)O)cc2)c2ccccc21.Cc1ccc(Br)cc1.Cc1ccc(C(C)(C)O)cc1.Cc1ccc(C2(C)CC(C)(C)c3ccc(C)cc32)cc1.O.O=C=O
InChIInChI=1S/C20H24.C19H20O2.C10H14O.C7H7Br.CO2.H2O/c1-14-6-9-16(10-7-14)20(5)13-19(3,4)17-11-8-15(2)12-18(17)20;1-18(2)12-19(3,16-7-5-4-6-15(16)18)14-10-8-13(9-11-14)17(20)21;1-8-4-6-9(7-5-8)10(2,3)11;1-6-2-4-7(8)5-3-6;2-1-3;/h6-12H,13H2,1-5H3;4-11H,12H2,1-3H3,(H,20,21);4-7,11H,1-3H3;2-5H,1H3;;1H2
InChIKeyGPIDNVKPXMMVMG-UHFFFAOYSA-N
XLogP13.23
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.06
LogP ≤ 513.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-bromo-4-methylbenzene;carbon dioxide;2-(4-methylphenyl)propan-2-ol;1,1,3,5-tetramethyl-3-(4-methylphenyl)-2H-indene;4-(1,3,3-trimethyl-2H-inden-1-yl)benzoic acid;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylbenzene;carbon dioxide;2-(4-methylphenyl)propan-2-ol;1,1,3,5-tetramethyl-3-(4-methylphenyl)-2H-indene;4-(1,3,3-trimethyl-2H-inden-1-yl)benzoic acid;hydrate?
The IUPAC name of 1-bromo-4-methylbenzene;carbon dioxide;2-(4-methylphenyl)propan-2-ol;1,1,3,5-tetramethyl-3-(4-methylphenyl)-2H-indene;4-(1,3,3-trimethyl-2H-inden-1-yl)benzoic acid;hydrate (CID 157074316) is 1-bromo-4-methylbenzene;carbon dioxide;2-(4-methylphenyl)propan-2-ol;1,1,3,5-tetramethyl-3-(4-methylphenyl)-2H-indene;4-(1,3,3-trimethyl-2H-inden-1-yl)benzoic acid;hydrate.
What is the SMILES notation for 1-bromo-4-methylbenzene;carbon dioxide;2-(4-methylphenyl)propan-2-ol;1,1,3,5-tetramethyl-3-(4-methylphenyl)-2H-indene;4-(1,3,3-trimethyl-2H-inden-1-yl)benzoic acid;hydrate?
The canonical SMILES for 1-bromo-4-methylbenzene;carbon dioxide;2-(4-methylphenyl)propan-2-ol;1,1,3,5-tetramethyl-3-(4-methylphenyl)-2H-indene;4-(1,3,3-trimethyl-2H-inden-1-yl)benzoic acid;hydrate is CC1(C)CC(C)(c2ccc(C(=O)O)cc2)c2ccccc21.Cc1ccc(Br)cc1.Cc1ccc(C(C)(C)O)cc1.Cc1ccc(C2(C)CC(C)(C)c3ccc(C)cc32)cc1.O.O=C=O.
What is the InChIKey of 1-bromo-4-methylbenzene;carbon dioxide;2-(4-methylphenyl)propan-2-ol;1,1,3,5-tetramethyl-3-(4-methylphenyl)-2H-indene;4-(1,3,3-trimethyl-2H-inden-1-yl)benzoic acid;hydrate?
The InChIKey is GPIDNVKPXMMVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24.C19H20O2.C10H14O.C7H7Br.CO2.H2O/c1-14-6-9-16(10-7-14)20(5)13-19(3,4)17-11-8-15(2)12-18(17)20;1-18(2)12-19(3,16-7-5-4-6-15(16)18)14-10-8-13(9-11-14)17(20)21;1-8-4-6-9(7-5-8)10(2,3)11;1-6-2-4-7(8)5-3-6;2-1-3;/h6-12H,13H2,1-5H3;4-11H,12H2,1-3H3,(H,20,21);4-7,11H,1-3H3;2-5H,1H3;;1H2.
What are the key properties of 1-bromo-4-methylbenzene;carbon dioxide;2-(4-methylphenyl)propan-2-ol;1,1,3,5-tetramethyl-3-(4-methylphenyl)-2H-indene;4-(1,3,3-trimethyl-2H-inden-1-yl)benzoic acid;hydrate?
1-bromo-4-methylbenzene;carbon dioxide;2-(4-methylphenyl)propan-2-ol;1,1,3,5-tetramethyl-3-(4-methylphenyl)-2H-indene;4-(1,3,3-trimethyl-2H-inden-1-yl)benzoic acid;hydrate has a molecular weight of 928.06 g/mol, XLogP of 13.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylbenzene;carbon dioxide;2-(4-methylphenyl)propan-2-ol;1,1,3,5-tetramethyl-3-(4-methylphenyl)-2H-indene;4-(1,3,3-trimethyl-2H-inden-1-yl)benzoic acid;hydrate is sourced from PubChem (CID 157074316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).