tert-butyl-[3-(5-oxido-7,8,9,10-tetrahydrophenanthridin-5-ium-2-yl)prop-2-ynoxy]-diphenylsilane

C32H33NO2Si — CID 15678073

IUPACtert-butyl-[3-(5-oxido-7,8,9,10-tetrahydrophenanthridin-5-ium-2-yl)prop-2-ynoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OCC#Cc1ccc2c(c1)c1c(c[n+]2[O-])CCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H33NO2Si/c1-32(2,3)36(27-15-6-4-7-16-27,28-17-8-5-9-18-28)35-22-12-13-25-20-21-31-30(23-25)29-19-11-10-14-26(29)24-33(31)34/h4-9,15-18,20-21,23-24H,10-11,14,19,22H2,1-3H3
InChIKeyNVIBGNJVGDGCSU-UHFFFAOYSA-N
MW491.71 g/mol
LogP5.28
Rot. Bonds4

About tert-butyl-[3-(5-oxido-7,8,9,10-tetrahydrophenanthridin-5-ium-2-yl)prop-2-ynoxy]-diphenylsilane

tert-butyl-[3-(5-oxido-7,8,9,10-tetrahydrophenanthridin-5-ium-2-yl)prop-2-ynoxy]-diphenylsilane (PubChem CID 15678073) has the molecular formula C32H33NO2Si and a molecular weight of 491.71 g/mol. Its IUPAC name is tert-butyl-[3-(5-oxido-7,8,9,10-tetrahydrophenanthridin-5-ium-2-yl)prop-2-ynoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[3-(5-oxido-7,8,9,10-tetrahydrophenanthridin-5-ium-2-yl)prop-2-ynoxy]-diphenylsilane
PubChem CID15678073
Molecular FormulaC32H33NO2Si
Molecular Weight491.71 g/mol
Exact Mass491.23
IUPAC Nametert-butyl-[3-(5-oxido-7,8,9,10-tetrahydrophenanthridin-5-ium-2-yl)prop-2-ynoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OCC#Cc1ccc2c(c1)c1c(c[n+]2[O-])CCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H33NO2Si/c1-32(2,3)36(27-15-6-4-7-16-27,28-17-8-5-9-18-28)35-22-12-13-25-20-21-31-30(23-25)29-19-11-10-14-26(29)24-33(31)34/h4-9,15-18,20-21,23-24H,10-11,14,19,22H2,1-3H3
InChIKeyNVIBGNJVGDGCSU-UHFFFAOYSA-N
XLogP5.28
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.71
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-(5-oxido-7,8,9,10-tetrahydrophenanthridin-5-ium-2-yl)prop-2-ynoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[3-(5-oxido-7,8,9,10-tetrahydrophenanthridin-5-ium-2-yl)prop-2-ynoxy]-diphenylsilane (CID 15678073) is tert-butyl-[3-(5-oxido-7,8,9,10-tetrahydrophenanthridin-5-ium-2-yl)prop-2-ynoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[3-(5-oxido-7,8,9,10-tetrahydrophenanthridin-5-ium-2-yl)prop-2-ynoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[3-(5-oxido-7,8,9,10-tetrahydrophenanthridin-5-ium-2-yl)prop-2-ynoxy]-diphenylsilane is CC(C)(C)[Si](OCC#Cc1ccc2c(c1)c1c(c[n+]2[O-])CCCC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl-[3-(5-oxido-7,8,9,10-tetrahydrophenanthridin-5-ium-2-yl)prop-2-ynoxy]-diphenylsilane?
The InChIKey is NVIBGNJVGDGCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO2Si/c1-32(2,3)36(27-15-6-4-7-16-27,28-17-8-5-9-18-28)35-22-12-13-25-20-21-31-30(23-25)29-19-11-10-14-26(29)24-33(31)34/h4-9,15-18,20-21,23-24H,10-11,14,19,22H2,1-3H3.
What are the key properties of tert-butyl-[3-(5-oxido-7,8,9,10-tetrahydrophenanthridin-5-ium-2-yl)prop-2-ynoxy]-diphenylsilane?
tert-butyl-[3-(5-oxido-7,8,9,10-tetrahydrophenanthridin-5-ium-2-yl)prop-2-ynoxy]-diphenylsilane has a molecular weight of 491.71 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-(5-oxido-7,8,9,10-tetrahydrophenanthridin-5-ium-2-yl)prop-2-ynoxy]-diphenylsilane is sourced from PubChem (CID 15678073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).