CID 135046442

C41H49NSiZr — CID 135046442

IUPAC—
SMILESCCC/[C-]=C(\CCC)C([N-]c1ccccc1)[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2]
InChIInChI=1S/C31H39NSi.2C5H5.Zr/c1-6-8-19-26(18-7-2)30(32-27-20-12-9-13-21-27)33(31(3,4)5,28-22-14-10-15-23-28)29-24-16-11-17-25-29;2*1-2-4-5-3-1;/h9-17,20-25,30H,6-8,18H2,1-5H3;2*1-5H;/q-2;;;+2
InChIKeyLMANJGULULPJJU-UHFFFAOYSA-N
MW675.16 g/mol
LogP10.03
Rot. Bonds10

About CID 135046442

CID 135046442 (PubChem CID 135046442) has the molecular formula C41H49NSiZr and a molecular weight of 675.16 g/mol.

Molecular Properties

Compound NameCID 135046442
PubChem CID135046442
Molecular FormulaC41H49NSiZr
Molecular Weight675.16 g/mol
Exact Mass673.27
IUPAC Name—
SMILESCCC/[C-]=C(\CCC)C([N-]c1ccccc1)[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2]
InChIInChI=1S/C31H39NSi.2C5H5.Zr/c1-6-8-19-26(18-7-2)30(32-27-20-12-9-13-21-27)33(31(3,4)5,28-22-14-10-15-23-28)29-24-16-11-17-25-29;2*1-2-4-5-3-1;/h9-17,20-25,30H,6-8,18H2,1-5H3;2*1-5H;/q-2;;;+2
InChIKeyLMANJGULULPJJU-UHFFFAOYSA-N
XLogP10.03
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.16
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[tert-butyl(diphenyl)silyl]methanediol
CID 166018796
[tert-butyl(diphenyl)silyl] butanoate
CID 91802630
[tert-butyl(diphenyl)silyl]-(2-methylphenyl)methanol
CID 164686352
tert-butyl-(2-methoxy-1-trimethylsilylethyl)-diphenylsilane
CID 67804101
tert-butyl-hex-1-en-2-yl-diphenylsilane
CID 10314087
CID 11767075
CID 11767075
(1S,3R)-3-[tert-butyl(diphenyl)silyl]-1-phenylpent-4-en-1-ol
CID 135746136
(3R)-3-[tert-butyl(diphenyl)silyl]oxypentan-2-one;tert-butyl-[(3R)-2-methylpent-1-en-3-yl]oxy-diphenylsilane
CID 157329912
1-[methyl(diphenyl)silyl]butan-1-one
CID 10587992
1-[dimethyl(phenyl)silyl]butan-1-one
CID 10822186
CID 135046555
CID 135046555
tert-butyl-[(2R)-hexan-2-yl]oxy-diphenylsilane
CID 134846417

Frequently Asked Questions

What is the IUPAC name of CID 135046442?
The IUPAC name of CID 135046442 (CID 135046442) is not available.
What is the SMILES notation for CID 135046442?
The canonical SMILES for CID 135046442 is CCC/[C-]=C(\CCC)C([N-]c1ccccc1)[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2].
What is the InChIKey of CID 135046442?
The InChIKey is LMANJGULULPJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NSi.2C5H5.Zr/c1-6-8-19-26(18-7-2)30(32-27-20-12-9-13-21-27)33(31(3,4)5,28-22-14-10-15-23-28)29-24-16-11-17-25-29;2*1-2-4-5-3-1;/h9-17,20-25,30H,6-8,18H2,1-5H3;2*1-5H;/q-2;;;+2.
What are the key properties of CID 135046442?
CID 135046442 has a molecular weight of 675.16 g/mol, XLogP of 10.03, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135046442 is sourced from PubChem (CID 135046442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).