triisothiocyanato-[3-[4-(4-nonylcyclohexyl)phenoxy]propyl]silane

C27H39N3OS3Si — CID 57018835

IUPACtriisothiocyanato-[3-[4-(4-nonylcyclohexyl)phenoxy]propyl]silane
SMILESCCCCCCCCCC1CCC(c2ccc(OCCC[Si](N=C=S)(N=C=S)N=C=S)cc2)CC1
InChIInChI=1S/C27H39N3OS3Si/c1-2-3-4-5-6-7-8-10-24-11-13-25(14-12-24)26-15-17-27(18-16-26)31-19-9-20-35(28-21-32,29-22-33)30-23-34/h15-18,24-25H,2-14,19-20H2,1H3
InChIKeyLQNSXQWGXBWLIW-UHFFFAOYSA-N
MW545.92 g/mol
LogP9.12
Rot. Bonds17

About triisothiocyanato-[3-[4-(4-nonylcyclohexyl)phenoxy]propyl]silane

triisothiocyanato-[3-[4-(4-nonylcyclohexyl)phenoxy]propyl]silane (PubChem CID 57018835) has the molecular formula C27H39N3OS3Si and a molecular weight of 545.92 g/mol. Its IUPAC name is triisothiocyanato-[3-[4-(4-nonylcyclohexyl)phenoxy]propyl]silane.

Molecular Properties

Compound Nametriisothiocyanato-[3-[4-(4-nonylcyclohexyl)phenoxy]propyl]silane
PubChem CID57018835
Molecular FormulaC27H39N3OS3Si
Molecular Weight545.92 g/mol
Exact Mass545.20
IUPAC Nametriisothiocyanato-[3-[4-(4-nonylcyclohexyl)phenoxy]propyl]silane
SMILESCCCCCCCCCC1CCC(c2ccc(OCCC[Si](N=C=S)(N=C=S)N=C=S)cc2)CC1
InChIInChI=1S/C27H39N3OS3Si/c1-2-3-4-5-6-7-8-10-24-11-13-25(14-12-24)26-15-17-27(18-16-26)31-19-9-20-35(28-21-32,29-22-33)30-23-34/h15-18,24-25H,2-14,19-20H2,1H3
InChIKeyLQNSXQWGXBWLIW-UHFFFAOYSA-N
XLogP9.12
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.92
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze triisothiocyanato-[3-[4-(4-nonylcyclohexyl)phenoxy]propyl]silane with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
trichloro-[3-[4-(4-decylcyclohexyl)phenoxy]propyl]silane
CID 57282253
tribromo-[3-[4-(4-pentylcyclohexyl)phenoxy]propyl]silane
CID 57086062
1-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]-4-[6-(4-methylphenoxy)hexoxy]benzene
CID 59265311
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol
CID 102302760

Frequently Asked Questions

What is the IUPAC name of triisothiocyanato-[3-[4-(4-nonylcyclohexyl)phenoxy]propyl]silane?
The IUPAC name of triisothiocyanato-[3-[4-(4-nonylcyclohexyl)phenoxy]propyl]silane (CID 57018835) is triisothiocyanato-[3-[4-(4-nonylcyclohexyl)phenoxy]propyl]silane.
What is the SMILES notation for triisothiocyanato-[3-[4-(4-nonylcyclohexyl)phenoxy]propyl]silane?
The canonical SMILES for triisothiocyanato-[3-[4-(4-nonylcyclohexyl)phenoxy]propyl]silane is CCCCCCCCCC1CCC(c2ccc(OCCC[Si](N=C=S)(N=C=S)N=C=S)cc2)CC1.
What is the InChIKey of triisothiocyanato-[3-[4-(4-nonylcyclohexyl)phenoxy]propyl]silane?
The InChIKey is LQNSXQWGXBWLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3OS3Si/c1-2-3-4-5-6-7-8-10-24-11-13-25(14-12-24)26-15-17-27(18-16-26)31-19-9-20-35(28-21-32,29-22-33)30-23-34/h15-18,24-25H,2-14,19-20H2,1H3.
What are the key properties of triisothiocyanato-[3-[4-(4-nonylcyclohexyl)phenoxy]propyl]silane?
triisothiocyanato-[3-[4-(4-nonylcyclohexyl)phenoxy]propyl]silane has a molecular weight of 545.92 g/mol, XLogP of 9.12, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triisothiocyanato-[3-[4-(4-nonylcyclohexyl)phenoxy]propyl]silane is sourced from PubChem (CID 57018835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).