3-cyclohexyl-5-(4-methylsulfonylphenyl)-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;3-cyclohexyl-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(4-methylsulfonylphenyl)boronic acid

C54H75BN8O10S2Si2 — CID 160853681

IUPAC3-cyclohexyl-5-(4-methylsulfonylphenyl)-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;3-cyclohexyl-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(4-methylsulfonylphenyl)boronic acid
SMILESCS(=O)(=O)c1ccc(B(O)O)cc1.C[Si](C)(C)CCOCn1ccc2c1ncc1[nH]c(=O)n(C3CCCCC3)c12.C[Si](C)(C)CCOCn1ccc2c1ncc1c2n(C2CCCCC2)c(=O)n1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H36N4O4SSi.C20H30N4O2Si.C7H9BO4S/c1-36(33,34)22-12-10-21(11-13-22)30-24-18-28-26-23(14-15-29(26)19-35-16-17-37(2,3)4)25(24)31(27(30)32)20-8-6-5-7-9-20;1-27(2,3)12-11-26-14-23-10-9-16-18-17(13-21-19(16)23)22-20(25)24(18)15-7-5-4-6-8-15;1-13(11,12)7-4-2-6(3-5-7)8(9)10/h10-15,18,20H,5-9,16-17,19H2,1-4H3;9-10,13,15H,4-8,11-12,14H2,1-3H3,(H,22,25);2-5,9-10H,1H3
InChIKeySJOZYFOJDVRIEC-UHFFFAOYSA-N
MW1127.36 g/mol
LogP8.63
Rot. Bonds16

About 3-cyclohexyl-5-(4-methylsulfonylphenyl)-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;3-cyclohexyl-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(4-methylsulfonylphenyl)boronic acid

3-cyclohexyl-5-(4-methylsulfonylphenyl)-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;3-cyclohexyl-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(4-methylsulfonylphenyl)boronic acid (PubChem CID 160853681) has the molecular formula C54H75BN8O10S2Si2 and a molecular weight of 1127.36 g/mol. Its IUPAC name is 3-cyclohexyl-5-(4-methylsulfonylphenyl)-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;3-cyclohexyl-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(4-methylsulfonylphenyl)boronic acid.

Molecular Properties

Compound Name3-cyclohexyl-5-(4-methylsulfonylphenyl)-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;3-cyclohexyl-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(4-methylsulfonylphenyl)boronic acid
PubChem CID160853681
Molecular FormulaC54H75BN8O10S2Si2
Molecular Weight1127.36 g/mol
Exact Mass1126.47
IUPAC Name3-cyclohexyl-5-(4-methylsulfonylphenyl)-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;3-cyclohexyl-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(4-methylsulfonylphenyl)boronic acid
SMILESCS(=O)(=O)c1ccc(B(O)O)cc1.C[Si](C)(C)CCOCn1ccc2c1ncc1[nH]c(=O)n(C3CCCCC3)c12.C[Si](C)(C)CCOCn1ccc2c1ncc1c2n(C2CCCCC2)c(=O)n1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H36N4O4SSi.C20H30N4O2Si.C7H9BO4S/c1-36(33,34)22-12-10-21(11-13-22)30-24-18-28-26-23(14-15-29(26)19-35-16-17-37(2,3)4)25(24)31(27(30)32)20-8-6-5-7-9-20;1-27(2,3)12-11-26-14-23-10-9-16-18-17(13-21-19(16)23)22-20(25)24(18)15-7-5-4-6-8-15;1-13(11,12)7-4-2-6(3-5-7)8(9)10/h10-15,18,20H,5-9,16-17,19H2,1-4H3;9-10,13,15H,4-8,11-12,14H2,1-3H3,(H,22,25);2-5,9-10H,1H3
InChIKeySJOZYFOJDVRIEC-UHFFFAOYSA-N
XLogP8.63
TPSA227.56 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.36
LogP ≤ 58.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-cyclohexyl-5-(4-methylsulfonylphenyl)-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;3-cyclohexyl-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(4-methylsulfonylphenyl)boronic acid with MolForge

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Related Compounds

3-cyclohexyl-5-(4-methylsulfonylphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 58382277
4-[4-[10,12-dioxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]piperidin-1-yl]butanenitrile
CID 123536022
13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,11-bis(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
CID 140773219
13-cyclohexyl-11-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
CID 90335875
13-[4-[hydroxy(methoxy)methyl]cyclohexyl]-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,11-pentaen-10-one
CID 90336039
4-[4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]cyclohexane-1-carbaldehyde
CID 140773218
4,5-dimethoxy-9-(1-methylpiperidin-4-yl)-14-(2-trimethylsilylethoxymethyl)-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-8-one
CID 151578016
3-(2-trimethylsilylethoxymethyl)-6-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-1H-imidazo[4,5-b]pyridin-2-one
CID 67078620
10-(benzenesulfonyl)-3-cyclopentyl-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methane
CID 177039533
4-chloro-N'-cyclooctyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbohydrazide
CID 59292010
1-[4-(aminomethyl)cyclohexyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one
CID 140773229
trimethyl-[2-[(4-pyrazol-1-ylpyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl]silane
CID 163832201

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-(4-methylsulfonylphenyl)-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;3-cyclohexyl-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(4-methylsulfonylphenyl)boronic acid?
The IUPAC name of 3-cyclohexyl-5-(4-methylsulfonylphenyl)-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;3-cyclohexyl-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(4-methylsulfonylphenyl)boronic acid (CID 160853681) is 3-cyclohexyl-5-(4-methylsulfonylphenyl)-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;3-cyclohexyl-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(4-methylsulfonylphenyl)boronic acid.
What is the SMILES notation for 3-cyclohexyl-5-(4-methylsulfonylphenyl)-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;3-cyclohexyl-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(4-methylsulfonylphenyl)boronic acid?
The canonical SMILES for 3-cyclohexyl-5-(4-methylsulfonylphenyl)-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;3-cyclohexyl-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(4-methylsulfonylphenyl)boronic acid is CS(=O)(=O)c1ccc(B(O)O)cc1.C[Si](C)(C)CCOCn1ccc2c1ncc1[nH]c(=O)n(C3CCCCC3)c12.C[Si](C)(C)CCOCn1ccc2c1ncc1c2n(C2CCCCC2)c(=O)n1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-cyclohexyl-5-(4-methylsulfonylphenyl)-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;3-cyclohexyl-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(4-methylsulfonylphenyl)boronic acid?
The InChIKey is SJOZYFOJDVRIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4SSi.C20H30N4O2Si.C7H9BO4S/c1-36(33,34)22-12-10-21(11-13-22)30-24-18-28-26-23(14-15-29(26)19-35-16-17-37(2,3)4)25(24)31(27(30)32)20-8-6-5-7-9-20;1-27(2,3)12-11-26-14-23-10-9-16-18-17(13-21-19(16)23)22-20(25)24(18)15-7-5-4-6-8-15;1-13(11,12)7-4-2-6(3-5-7)8(9)10/h10-15,18,20H,5-9,16-17,19H2,1-4H3;9-10,13,15H,4-8,11-12,14H2,1-3H3,(H,22,25);2-5,9-10H,1H3.
What are the key properties of 3-cyclohexyl-5-(4-methylsulfonylphenyl)-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;3-cyclohexyl-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(4-methylsulfonylphenyl)boronic acid?
3-cyclohexyl-5-(4-methylsulfonylphenyl)-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;3-cyclohexyl-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(4-methylsulfonylphenyl)boronic acid has a molecular weight of 1127.36 g/mol, XLogP of 8.63, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-(4-methylsulfonylphenyl)-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;3-cyclohexyl-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(4-methylsulfonylphenyl)boronic acid is sourced from PubChem (CID 160853681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).