tert-butyl-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-dimethylsilane

C28H39FOSi — CID 58380163

IUPACtert-butyl-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-dimethylsilane
SMILESCc1ccc(F)c(-c2ccc(CO[Si](C)(C)C(C)(C)C)cc2C2=CCCCC2(C)C)c1
InChIInChI=1S/C28H39FOSi/c1-20-12-15-26(29)24(17-20)22-14-13-21(19-30-31(7,8)27(2,3)4)18-23(22)25-11-9-10-16-28(25,5)6/h11-15,17-18H,9-10,16,19H2,1-8H3
InChIKeyAABUWPKNQSFVMW-UHFFFAOYSA-N
MW438.70 g/mol
LogP8.92
Rot. Bonds5

About tert-butyl-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-dimethylsilane

tert-butyl-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-dimethylsilane (PubChem CID 58380163) has the molecular formula C28H39FOSi and a molecular weight of 438.70 g/mol. Its IUPAC name is tert-butyl-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-dimethylsilane
PubChem CID58380163
Molecular FormulaC28H39FOSi
Molecular Weight438.70 g/mol
Exact Mass438.28
IUPAC Nametert-butyl-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-dimethylsilane
SMILESCc1ccc(F)c(-c2ccc(CO[Si](C)(C)C(C)(C)C)cc2C2=CCCCC2(C)C)c1
InChIInChI=1S/C28H39FOSi/c1-20-12-15-26(29)24(17-20)22-14-13-21(19-30-31(7,8)27(2,3)4)18-23(22)25-11-9-10-16-28(25,5)6/h11-15,17-18H,9-10,16,19H2,1-8H3
InChIKeyAABUWPKNQSFVMW-UHFFFAOYSA-N
XLogP8.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-Tert-butyl-2-(4-fluorophenyl)-6-propan-2-ylphenyl]methanol
CID 15015051
[2-(3,5-Dimethylphenyl)-5-(2-methyloctan-2-yl)phenyl]methanol
CID 44431996
Trimethyl-(2,2,2-trifluoro-1-naphthalen-2-ylethoxy)silane
CID 15488123
(2-Methylphenyl)methanol, dimethylpentafluorophenylsilyl ether
CID 91703256
(4-Methylphenyl)methanol, dimethylpentafluorophenylsilyl ether
CID 91703917
(2-(Trifluoromethyl)phenyl)methanol, dimethylpentafluorophenylsilyl ether
CID 91736809
tert-butyl-[(E)-5-[dimethyl(phenyl)silyl]-1-[4-(trifluoromethyl)phenyl]pent-3-enoxy]-dimethylsilane
CID 12124315
[2-(2,3-Difluorophenyl)phenyl]methoxy-tri(propan-2-yl)silane
CID 102075218
Tert-butyl-dimethyl-[[10-[2-(trifluoromethyl)phenyl]phenanthren-9-yl]methoxy]silane
CID 135013139
Tert-butyl-[[4-[1-(4-fluorophenyl)ethyl]phenyl]methoxy]-dimethylsilane
CID 154714421
dimethyl-phenyl-[(Z)-5-triethylsilyloxy-5-[4-(trifluoromethyl)phenyl]pent-2-enyl]silane
CID 154720026
(2,2-Difluoro-1-naphthalen-2-ylethenoxy)-triethylsilane
CID 177850121

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-dimethylsilane (CID 58380163) is tert-butyl-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-dimethylsilane is Cc1ccc(F)c(-c2ccc(CO[Si](C)(C)C(C)(C)C)cc2C2=CCCCC2(C)C)c1.
What is the InChIKey of tert-butyl-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-dimethylsilane?
The InChIKey is AABUWPKNQSFVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FOSi/c1-20-12-15-26(29)24(17-20)22-14-13-21(19-30-31(7,8)27(2,3)4)18-23(22)25-11-9-10-16-28(25,5)6/h11-15,17-18H,9-10,16,19H2,1-8H3.
What are the key properties of tert-butyl-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-dimethylsilane?
tert-butyl-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-dimethylsilane has a molecular weight of 438.70 g/mol, XLogP of 8.92, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]-dimethylsilane is sourced from PubChem (CID 58380163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).