tert-butyl-[5-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]pentoxy]-diphenylsilane

C32H43N3O4Si — CID 171547097

IUPACtert-butyl-[5-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]pentoxy]-diphenylsilane
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2OCCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1
InChIInChI=1S/C32H43N3O4Si/c1-32(2,3)40(28-14-8-5-9-15-28,29-16-10-6-11-17-29)39-25-13-7-12-24-38-31-26-27(35(36)37)18-19-30(31)34-22-20-33(4)21-23-34/h5-6,8-11,14-19,26H,7,12-13,20-25H2,1-4H3
InChIKeyMTKHEGAEBNXXAZ-UHFFFAOYSA-N
MW561.80 g/mol
LogP5.47
Rot. Bonds12

About tert-butyl-[5-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]pentoxy]-diphenylsilane

tert-butyl-[5-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]pentoxy]-diphenylsilane (PubChem CID 171547097) has the molecular formula C32H43N3O4Si and a molecular weight of 561.80 g/mol. Its IUPAC name is tert-butyl-[5-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]pentoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[5-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]pentoxy]-diphenylsilane
PubChem CID171547097
Molecular FormulaC32H43N3O4Si
Molecular Weight561.80 g/mol
Exact Mass561.30
IUPAC Nametert-butyl-[5-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]pentoxy]-diphenylsilane
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2OCCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1
InChIInChI=1S/C32H43N3O4Si/c1-32(2,3)40(28-14-8-5-9-15-28,29-16-10-6-11-17-29)39-25-13-7-12-24-38-31-26-27(35(36)37)18-19-30(31)34-22-20-33(4)21-23-34/h5-6,8-11,14-19,26H,7,12-13,20-25H2,1-4H3
InChIKeyMTKHEGAEBNXXAZ-UHFFFAOYSA-N
XLogP5.47
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.80
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]pentoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[5-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]pentoxy]-diphenylsilane (CID 171547097) is tert-butyl-[5-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]pentoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[5-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]pentoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[5-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]pentoxy]-diphenylsilane is CN1CCN(c2ccc([N+](=O)[O-])cc2OCCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl-[5-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]pentoxy]-diphenylsilane?
The InChIKey is MTKHEGAEBNXXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O4Si/c1-32(2,3)40(28-14-8-5-9-15-28,29-16-10-6-11-17-29)39-25-13-7-12-24-38-31-26-27(35(36)37)18-19-30(31)34-22-20-33(4)21-23-34/h5-6,8-11,14-19,26H,7,12-13,20-25H2,1-4H3.
What are the key properties of tert-butyl-[5-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]pentoxy]-diphenylsilane?
tert-butyl-[5-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]pentoxy]-diphenylsilane has a molecular weight of 561.80 g/mol, XLogP of 5.47, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[5-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]pentoxy]-diphenylsilane is sourced from PubChem (CID 171547097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).