[4-(4-tert-butylcyclohexyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-diethylsilane

C40H70SSi — CID 164764026

IUPAC[4-(4-tert-butylcyclohexyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-diethylsilane
SMILESCC[Si](CC)(C1C(C)CC2C1CC1CCCC1C2C1CCC(C(C)(C)C)CC1)C1C(C)C(C)C2C3CCCCC3SC21
InChIInChI=1S/C40H70SSi/c1-9-42(10-2,39-26(5)25(4)35-31-15-11-12-17-34(31)41-37(35)39)38-24(3)22-32-33(38)23-28-14-13-16-30(28)36(32)27-18-20-29(21-19-27)40(6,7)8/h24-39H,9-23H2,1-8H3
InChIKeyMLNDBSVYRUDBTL-UHFFFAOYSA-N
MW611.15 g/mol
LogP12.35
Rot. Bonds5

About [4-(4-tert-butylcyclohexyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-diethylsilane

[4-(4-tert-butylcyclohexyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-diethylsilane (PubChem CID 164764026) has the molecular formula C40H70SSi and a molecular weight of 611.15 g/mol. Its IUPAC name is [4-(4-tert-butylcyclohexyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-diethylsilane.

Molecular Properties

Compound Name[4-(4-tert-butylcyclohexyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-diethylsilane
PubChem CID164764026
Molecular FormulaC40H70SSi
Molecular Weight611.15 g/mol
Exact Mass610.50
IUPAC Name[4-(4-tert-butylcyclohexyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-diethylsilane
SMILESCC[Si](CC)(C1C(C)CC2C1CC1CCCC1C2C1CCC(C(C)(C)C)CC1)C1C(C)C(C)C2C3CCCCC3SC21
InChIInChI=1S/C40H70SSi/c1-9-42(10-2,39-26(5)25(4)35-31-15-11-12-17-34(31)41-37(35)39)38-24(3)22-32-33(38)23-28-14-13-16-30(28)36(32)27-18-20-29(21-19-27)40(6,7)8/h24-39H,9-23H2,1-8H3
InChIKeyMLNDBSVYRUDBTL-UHFFFAOYSA-N
XLogP12.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.15
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [4-(4-tert-butylcyclohexyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-diethylsilane with MolForge

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Related Compounds

[4-(3,5-ditert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane
CID 162471773
cyclohexyl-[4-(3,5-ditert-butylcyclohexyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-methyl-(2,3,4,5-tetramethylcyclopentyl)silane
CID 164791074
carbanide;[4-(3,5-ditert-butylphenyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-dimethylsilane;dichlorozirconium(2+)
CID 162298356
[(4R)-4-(4-tert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[(4R)-6-tert-butyl-4-cyclohexyl-2-methyl-5-(2-methylpropoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-dimethylsilane
CID 140785668
[(3aS,4R)-6-tert-butyl-4-cyclohexyl-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[(4R)-6-tert-butyl-4-cyclohexyl-5-methoxy-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-cyclohexyl-methylsilane
CID 177117722
4-(4-tert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 58527703
tert-butyl-[[4-(4-tert-butylcyclohexyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silyl]azanide;carbanide;titanium(4+)
CID 162699641
tetracyclo[8.2.1.02,9.03,7]tridecane
CID 117070325
tetracyclo[9.2.1.02,10.03,8]tetradecane
CID 6850833
1-ethyl-2,3,4-trimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene
CID 162289049
2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;tert-butylcyclobutane;tert-butylcyclopropane
CID 167686199
[3-(4-tert-butylcyclohexyl)-5-ethyl-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-6-yl]-[4-(4-tert-butylcyclohexyl)-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-dimethylsilane
CID 58746988

Frequently Asked Questions

What is the IUPAC name of [4-(4-tert-butylcyclohexyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-diethylsilane?
The IUPAC name of [4-(4-tert-butylcyclohexyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-diethylsilane (CID 164764026) is [4-(4-tert-butylcyclohexyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-diethylsilane.
What is the SMILES notation for [4-(4-tert-butylcyclohexyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-diethylsilane?
The canonical SMILES for [4-(4-tert-butylcyclohexyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-diethylsilane is CC[Si](CC)(C1C(C)CC2C1CC1CCCC1C2C1CCC(C(C)(C)C)CC1)C1C(C)C(C)C2C3CCCCC3SC21.
What is the InChIKey of [4-(4-tert-butylcyclohexyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-diethylsilane?
The InChIKey is MLNDBSVYRUDBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70SSi/c1-9-42(10-2,39-26(5)25(4)35-31-15-11-12-17-34(31)41-37(35)39)38-24(3)22-32-33(38)23-28-14-13-16-30(28)36(32)27-18-20-29(21-19-27)40(6,7)8/h24-39H,9-23H2,1-8H3.
What are the key properties of [4-(4-tert-butylcyclohexyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-diethylsilane?
[4-(4-tert-butylcyclohexyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-diethylsilane has a molecular weight of 611.15 g/mol, XLogP of 12.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butylcyclohexyl)-2-methyl-1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacen-1-yl]-(3,4-dimethyl-7-thiatricyclo[6.4.0.02,6]dodecan-5-yl)-diethylsilane is sourced from PubChem (CID 164764026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).