dimethyl 5,5-dimethyl-4-pentyl-1-phenylbenzo[b][1]benzosilole-2,3-dicarboxylate

C29H32O4Si — CID 133188461

IUPACdimethyl 5,5-dimethyl-4-pentyl-1-phenylbenzo[b][1]benzosilole-2,3-dicarboxylate
SMILESCCCCCc1c(C(=O)OC)c(C(=O)OC)c(-c2ccccc2)c2c1[Si](C)(C)c1ccccc1-2
InChIInChI=1S/C29H32O4Si/c1-6-7-9-17-21-25(28(30)32-2)26(29(31)33-3)23(19-14-10-8-11-15-19)24-20-16-12-13-18-22(20)34(4,5)27(21)24/h8,10-16,18H,6-7,9,17H2,1-5H3
InChIKeyVEYOEFDIEHPLJJ-UHFFFAOYSA-N
MW472.66 g/mol
LogP5.46
Rot. Bonds7

About dimethyl 5,5-dimethyl-4-pentyl-1-phenylbenzo[b][1]benzosilole-2,3-dicarboxylate

dimethyl 5,5-dimethyl-4-pentyl-1-phenylbenzo[b][1]benzosilole-2,3-dicarboxylate (PubChem CID 133188461) has the molecular formula C29H32O4Si and a molecular weight of 472.66 g/mol. Its IUPAC name is dimethyl 5,5-dimethyl-4-pentyl-1-phenylbenzo[b][1]benzosilole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,5-dimethyl-4-pentyl-1-phenylbenzo[b][1]benzosilole-2,3-dicarboxylate
PubChem CID133188461
Molecular FormulaC29H32O4Si
Molecular Weight472.66 g/mol
Exact Mass472.21
IUPAC Namedimethyl 5,5-dimethyl-4-pentyl-1-phenylbenzo[b][1]benzosilole-2,3-dicarboxylate
SMILESCCCCCc1c(C(=O)OC)c(C(=O)OC)c(-c2ccccc2)c2c1[Si](C)(C)c1ccccc1-2
InChIInChI=1S/C29H32O4Si/c1-6-7-9-17-21-25(28(30)32-2)26(29(31)33-3)23(19-14-10-8-11-15-19)24-20-16-12-13-18-22(20)34(4,5)27(21)24/h8,10-16,18H,6-7,9,17H2,1-5H3
InChIKeyVEYOEFDIEHPLJJ-UHFFFAOYSA-N
XLogP5.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 5,5-dimethyl-4-pentyl-1-phenylbenzo[b][1]benzosilole-2,3-dicarboxylate with MolForge

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Related Compounds

trimethyl 6-pentyl-4,7-diphenyl-1,3-dihydroindene-2,2,5-tricarboxylate
CID 122206064
methyl 2-amino-5-pentyl-4-phenylthiophene-3-carboxylate
CID 71668939
dimethyl 5-heptyl-1-(4-methylphenyl)-4-phenylpyrrole-2,3-dicarboxylate
CID 102104209
methyl 2-hexyl-1-benzofuran-3-carboxylate
CID 102288995
carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533
dimethyl 1,4,6,13-tetrabutylpentacene-2,3-dicarboxylate
CID 11974568
diethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate
CID 21217000
methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate
CID 102252868
acetic acid;1-hexyl-2-phenylbenzene
CID 155168340
methyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate
CID 150947943
1-dodecyl-2-phenylbenzene;methyl prop-2-enoate
CID 174679155
2-methyl-5-pentyl-4-(4-phenylphenyl)-1-propan-2-ylpyrrole-3-carboxamide
CID 4992439

Frequently Asked Questions

What is the IUPAC name of dimethyl 5,5-dimethyl-4-pentyl-1-phenylbenzo[b][1]benzosilole-2,3-dicarboxylate?
The IUPAC name of dimethyl 5,5-dimethyl-4-pentyl-1-phenylbenzo[b][1]benzosilole-2,3-dicarboxylate (CID 133188461) is dimethyl 5,5-dimethyl-4-pentyl-1-phenylbenzo[b][1]benzosilole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5,5-dimethyl-4-pentyl-1-phenylbenzo[b][1]benzosilole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5,5-dimethyl-4-pentyl-1-phenylbenzo[b][1]benzosilole-2,3-dicarboxylate is CCCCCc1c(C(=O)OC)c(C(=O)OC)c(-c2ccccc2)c2c1[Si](C)(C)c1ccccc1-2.
What is the InChIKey of dimethyl 5,5-dimethyl-4-pentyl-1-phenylbenzo[b][1]benzosilole-2,3-dicarboxylate?
The InChIKey is VEYOEFDIEHPLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O4Si/c1-6-7-9-17-21-25(28(30)32-2)26(29(31)33-3)23(19-14-10-8-11-15-19)24-20-16-12-13-18-22(20)34(4,5)27(21)24/h8,10-16,18H,6-7,9,17H2,1-5H3.
What are the key properties of dimethyl 5,5-dimethyl-4-pentyl-1-phenylbenzo[b][1]benzosilole-2,3-dicarboxylate?
dimethyl 5,5-dimethyl-4-pentyl-1-phenylbenzo[b][1]benzosilole-2,3-dicarboxylate has a molecular weight of 472.66 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,5-dimethyl-4-pentyl-1-phenylbenzo[b][1]benzosilole-2,3-dicarboxylate is sourced from PubChem (CID 133188461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).