N-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxy]cyclohexanimine

C27H41NO2Si — CID 175854703

IUPACN-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxy]cyclohexanimine
SMILESCC(C)(C)[Si](C)(C)OC1(C#Cc2ccccc2CON=C2CCCCC2)CCCCC1
InChIInChI=1S/C27H41NO2Si/c1-26(2,3)31(4,5)30-27(19-12-7-13-20-27)21-18-23-14-10-11-15-24(23)22-29-28-25-16-8-6-9-17-25/h10-11,14-15H,6-9,12-13,16-17,19-20,22H2,1-5H3
InChIKeyQLQMQBRDMUCIQW-UHFFFAOYSA-N
MW439.72 g/mol
LogP7.60
Rot. Bonds5

About N-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxy]cyclohexanimine

N-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxy]cyclohexanimine (PubChem CID 175854703) has the molecular formula C27H41NO2Si and a molecular weight of 439.72 g/mol. Its IUPAC name is N-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxy]cyclohexanimine.

Molecular Properties

Compound NameN-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxy]cyclohexanimine
PubChem CID175854703
Molecular FormulaC27H41NO2Si
Molecular Weight439.72 g/mol
Exact Mass439.29
IUPAC NameN-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxy]cyclohexanimine
SMILESCC(C)(C)[Si](C)(C)OC1(C#Cc2ccccc2CON=C2CCCCC2)CCCCC1
InChIInChI=1S/C27H41NO2Si/c1-26(2,3)31(4,5)30-27(19-12-7-13-20-27)21-18-23-14-10-11-15-24(23)22-29-28-25-16-8-6-9-17-25/h10-11,14-15H,6-9,12-13,16-17,19-20,22H2,1-5H3
InChIKeyQLQMQBRDMUCIQW-UHFFFAOYSA-N
XLogP7.60
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.72
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxy]cyclohexanimine?
The IUPAC name of N-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxy]cyclohexanimine (CID 175854703) is N-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxy]cyclohexanimine.
What is the SMILES notation for N-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxy]cyclohexanimine?
The canonical SMILES for N-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxy]cyclohexanimine is CC(C)(C)[Si](C)(C)OC1(C#Cc2ccccc2CON=C2CCCCC2)CCCCC1.
What is the InChIKey of N-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxy]cyclohexanimine?
The InChIKey is QLQMQBRDMUCIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO2Si/c1-26(2,3)31(4,5)30-27(19-12-7-13-20-27)21-18-23-14-10-11-15-24(23)22-29-28-25-16-8-6-9-17-25/h10-11,14-15H,6-9,12-13,16-17,19-20,22H2,1-5H3.
What are the key properties of N-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxy]cyclohexanimine?
N-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxy]cyclohexanimine has a molecular weight of 439.72 g/mol, XLogP of 7.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-[1-[tert-butyl(dimethyl)silyl]oxycyclohexyl]ethynyl]phenyl]methoxy]cyclohexanimine is sourced from PubChem (CID 175854703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).