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

C34H47NO2SSi — CID 46866943

IUPACtert-butyl N-[4-[4-[4-[2-tri(propan-2-yl)silylsulfanylethyl]phenyl]phenyl]phenyl]carbamate
SMILESCC(C)[Si](SCCc1ccc(-c2ccc(-c3ccc(NC(=O)OC(C)(C)C)cc3)cc2)cc1)(C(C)C)C(C)C
InChIInChI=1S/C34H47NO2SSi/c1-24(2)39(25(3)4,26(5)6)38-23-22-27-10-12-28(13-11-27)29-14-16-30(17-15-29)31-18-20-32(21-19-31)35-33(36)37-34(7,8)9/h10-21,24-26H,22-23H2,1-9H3,(H,35,36)
InChIKeyDNGMBTFIGSXROP-UHFFFAOYSA-N
MW561.91 g/mol
LogP10.82
Rot. Bonds10

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

tert-butyl N-[4-[4-[4-[2-tri(propan-2-yl)silylsulfanylethyl]phenyl]phenyl]phenyl]carbamate (PubChem CID 46866943) has the molecular formula C34H47NO2SSi and a molecular weight of 561.91 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[4-[2-tri(propan-2-yl)silylsulfanylethyl]phenyl]phenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[4-[2-tri(propan-2-yl)silylsulfanylethyl]phenyl]phenyl]phenyl]carbamate
PubChem CID46866943
Molecular FormulaC34H47NO2SSi
Molecular Weight561.91 g/mol
Exact Mass561.31
IUPAC Nametert-butyl N-[4-[4-[4-[2-tri(propan-2-yl)silylsulfanylethyl]phenyl]phenyl]phenyl]carbamate
SMILESCC(C)[Si](SCCc1ccc(-c2ccc(-c3ccc(NC(=O)OC(C)(C)C)cc3)cc2)cc1)(C(C)C)C(C)C
InChIInChI=1S/C34H47NO2SSi/c1-24(2)39(25(3)4,26(5)6)38-23-22-27-10-12-28(13-11-27)29-14-16-30(17-15-29)31-18-20-32(21-19-31)35-33(36)37-34(7,8)9/h10-21,24-26H,22-23H2,1-9H3,(H,35,36)
InChIKeyDNGMBTFIGSXROP-UHFFFAOYSA-N
XLogP10.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.91
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[4-[4-[3-tri(propan-2-yl)silylsulfanylpropyl]phenyl]phenyl]phenyl]carbamate
CID 46866944
tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate
CID 66988932
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethylamino]propanoate
CID 103748116
tert-butyl N-[4-[2-(1,1-difluoropropan-2-ylamino)ethyl]phenyl]carbamate
CID 107248690
tert-butyl N-[4-(2-quinolin-4-ylsulfanylethyl)phenyl]carbamate
CID 18790543
6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid
CID 70436873
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
tert-butyl N-[4-[2-(4-fluorophenyl)ethylamino]phenyl]carbamate
CID 112983477
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-2-carboxylic acid
CID 53224655

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[4-[2-tri(propan-2-yl)silylsulfanylethyl]phenyl]phenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[4-[2-tri(propan-2-yl)silylsulfanylethyl]phenyl]phenyl]phenyl]carbamate (CID 46866943) is tert-butyl N-[4-[4-[4-[2-tri(propan-2-yl)silylsulfanylethyl]phenyl]phenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[4-[2-tri(propan-2-yl)silylsulfanylethyl]phenyl]phenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[4-[2-tri(propan-2-yl)silylsulfanylethyl]phenyl]phenyl]phenyl]carbamate is CC(C)[Si](SCCc1ccc(-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-[2-tri(propan-2-yl)silylsulfanylethyl]phenyl]phenyl]phenyl]carbamate?
The InChIKey is DNGMBTFIGSXROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47NO2SSi/c1-24(2)39(25(3)4,26(5)6)38-23-22-27-10-12-28(13-11-27)29-14-16-30(17-15-29)31-18-20-32(21-19-31)35-33(36)37-34(7,8)9/h10-21,24-26H,22-23H2,1-9H3,(H,35,36).
What are the key properties of tert-butyl N-[4-[4-[4-[2-tri(propan-2-yl)silylsulfanylethyl]phenyl]phenyl]phenyl]carbamate?
tert-butyl N-[4-[4-[4-[2-tri(propan-2-yl)silylsulfanylethyl]phenyl]phenyl]phenyl]carbamate has a molecular weight of 561.91 g/mol, XLogP of 10.82, 10 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-[2-tri(propan-2-yl)silylsulfanylethyl]phenyl]phenyl]phenyl]carbamate is sourced from PubChem (CID 46866943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).