tert-butyl N-[4-[4-[4-[3-tri(propan-2-yl)silylsulfanylpropyl]phenyl]phenyl]phenyl]carbamate

C35H49NO2SSi — CID 46866944

IUPACtert-butyl N-[4-[4-[4-[3-tri(propan-2-yl)silylsulfanylpropyl]phenyl]phenyl]phenyl]carbamate
SMILESCC(C)[Si](SCCCc1ccc(-c2ccc(-c3ccc(NC(=O)OC(C)(C)C)cc3)cc2)cc1)(C(C)C)C(C)C
InChIInChI=1S/C35H49NO2SSi/c1-25(2)40(26(3)4,27(5)6)39-24-10-11-28-12-14-29(15-13-28)30-16-18-31(19-17-30)32-20-22-33(23-21-32)36-34(37)38-35(7,8)9/h12-23,25-27H,10-11,24H2,1-9H3,(H,36,37)
InChIKeyWCEBJLSDAMOVLV-UHFFFAOYSA-N
MW575.94 g/mol
LogP11.21
Rot. Bonds11

About tert-butyl N-[4-[4-[4-[3-tri(propan-2-yl)silylsulfanylpropyl]phenyl]phenyl]phenyl]carbamate

tert-butyl N-[4-[4-[4-[3-tri(propan-2-yl)silylsulfanylpropyl]phenyl]phenyl]phenyl]carbamate (PubChem CID 46866944) has the molecular formula C35H49NO2SSi and a molecular weight of 575.94 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[4-[3-tri(propan-2-yl)silylsulfanylpropyl]phenyl]phenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[4-[3-tri(propan-2-yl)silylsulfanylpropyl]phenyl]phenyl]phenyl]carbamate
PubChem CID46866944
Molecular FormulaC35H49NO2SSi
Molecular Weight575.94 g/mol
Exact Mass575.33
IUPAC Nametert-butyl N-[4-[4-[4-[3-tri(propan-2-yl)silylsulfanylpropyl]phenyl]phenyl]phenyl]carbamate
SMILESCC(C)[Si](SCCCc1ccc(-c2ccc(-c3ccc(NC(=O)OC(C)(C)C)cc3)cc2)cc1)(C(C)C)C(C)C
InChIInChI=1S/C35H49NO2SSi/c1-25(2)40(26(3)4,27(5)6)39-24-10-11-28-12-14-29(15-13-28)30-16-18-31(19-17-30)32-20-22-33(23-21-32)36-34(37)38-35(7,8)9/h12-23,25-27H,10-11,24H2,1-9H3,(H,36,37)
InChIKeyWCEBJLSDAMOVLV-UHFFFAOYSA-N
XLogP11.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.94
LogP ≤ 511.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[4-[4-[2-tri(propan-2-yl)silylsulfanylethyl]phenyl]phenyl]phenyl]carbamate
CID 46866943
tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate
CID 66988932
6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid
CID 70436873
tert-butyl N-[4-[3-(propan-2-ylsulfamoylamino)propyl]phenyl]carbamate
CID 110613438
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
tert-butyl N-[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]carbamate
CID 142457429
tert-butyl N-[4-[2-(1,1-difluoropropan-2-ylamino)ethyl]phenyl]carbamate
CID 107248690
methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethylamino]propanoate
CID 103748116
4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyldisulfanyl]butanoic acid
CID 176905106
methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate
CID 107239586
tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
CID 122648326
tert-butyl N-[4-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]phenyl]carbamate
CID 139943635

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[4-[3-tri(propan-2-yl)silylsulfanylpropyl]phenyl]phenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[4-[3-tri(propan-2-yl)silylsulfanylpropyl]phenyl]phenyl]phenyl]carbamate (CID 46866944) is tert-butyl N-[4-[4-[4-[3-tri(propan-2-yl)silylsulfanylpropyl]phenyl]phenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[4-[3-tri(propan-2-yl)silylsulfanylpropyl]phenyl]phenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[4-[3-tri(propan-2-yl)silylsulfanylpropyl]phenyl]phenyl]phenyl]carbamate is CC(C)[Si](SCCCc1ccc(-c2ccc(-c3ccc(NC(=O)OC(C)(C)C)cc3)cc2)cc1)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[4-[4-[4-[3-tri(propan-2-yl)silylsulfanylpropyl]phenyl]phenyl]phenyl]carbamate?
The InChIKey is WCEBJLSDAMOVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49NO2SSi/c1-25(2)40(26(3)4,27(5)6)39-24-10-11-28-12-14-29(15-13-28)30-16-18-31(19-17-30)32-20-22-33(23-21-32)36-34(37)38-35(7,8)9/h12-23,25-27H,10-11,24H2,1-9H3,(H,36,37).
What are the key properties of tert-butyl N-[4-[4-[4-[3-tri(propan-2-yl)silylsulfanylpropyl]phenyl]phenyl]phenyl]carbamate?
tert-butyl N-[4-[4-[4-[3-tri(propan-2-yl)silylsulfanylpropyl]phenyl]phenyl]phenyl]carbamate has a molecular weight of 575.94 g/mol, XLogP of 11.21, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[4-[3-tri(propan-2-yl)silylsulfanylpropyl]phenyl]phenyl]phenyl]carbamate is sourced from PubChem (CID 46866944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).