[3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]oxy-tert-butyl-dimethylsilane

C26H34N4O3SSi — CID 163363016

IUPAC[3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1CCCC(c2nc3c(cnc4c3ccn4S(=O)(=O)c3ccccc3)[nH]2)C1
InChIInChI=1S/C26H34N4O3SSi/c1-26(2,3)35(4,5)33-19-11-9-10-18(16-19)24-28-22-17-27-25-21(23(22)29-24)14-15-30(25)34(31,32)20-12-7-6-8-13-20/h6-8,12-15,17-19H,9-11,16H2,1-5H3,(H,28,29)
InChIKeySXAZCOWDJXFMLN-UHFFFAOYSA-N
MW510.74 g/mol
LogP6.20
Rot. Bonds5

About [3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]oxy-tert-butyl-dimethylsilane

[3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]oxy-tert-butyl-dimethylsilane (PubChem CID 163363016) has the molecular formula C26H34N4O3SSi and a molecular weight of 510.74 g/mol. Its IUPAC name is [3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]oxy-tert-butyl-dimethylsilane
PubChem CID163363016
Molecular FormulaC26H34N4O3SSi
Molecular Weight510.74 g/mol
Exact Mass510.21
IUPAC Name[3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1CCCC(c2nc3c(cnc4c3ccn4S(=O)(=O)c3ccccc3)[nH]2)C1
InChIInChI=1S/C26H34N4O3SSi/c1-26(2,3)35(4,5)33-19-11-9-10-18(16-19)24-28-22-17-27-25-21(23(22)29-24)14-15-30(25)34(31,32)20-12-7-6-8-13-20/h6-8,12-15,17-19H,9-11,16H2,1-5H3,(H,28,29)
InChIKeySXAZCOWDJXFMLN-UHFFFAOYSA-N
XLogP6.20
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.74
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]oxy-tert-butyl-dimethylsilane (CID 163363016) is [3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC1CCCC(c2nc3c(cnc4c3ccn4S(=O)(=O)c3ccccc3)[nH]2)C1.
What is the InChIKey of [3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]oxy-tert-butyl-dimethylsilane?
The InChIKey is SXAZCOWDJXFMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3SSi/c1-26(2,3)35(4,5)33-19-11-9-10-18(16-19)24-28-22-17-27-25-21(23(22)29-24)14-15-30(25)34(31,32)20-12-7-6-8-13-20/h6-8,12-15,17-19H,9-11,16H2,1-5H3,(H,28,29).
What are the key properties of [3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]oxy-tert-butyl-dimethylsilane?
[3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 510.74 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]cyclohexyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 163363016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).