tert-butyl-[[2-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-phenyl-3H-1,4-benzodiazepin-3-yl]oxy]-dimethylsilane

C27H39ClN2O2Si2 — CID 91747116

IUPACtert-butyl-[[2-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-phenyl-3H-1,4-benzodiazepin-3-yl]oxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H39ClN2O2Si2/c1-26(2,3)33(7,8)31-24-25(32-34(9,10)27(4,5)6)30-23(19-14-12-11-13-15-19)21-18-20(28)16-17-22(21)29-24/h11-18,25H,1-10H3
InChIKeyNEESYZXXKKDZMS-UHFFFAOYSA-N
MW515.25 g/mol
LogP8.59
Rot. Bonds4

About tert-butyl-[[2-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-phenyl-3H-1,4-benzodiazepin-3-yl]oxy]-dimethylsilane

tert-butyl-[[2-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-phenyl-3H-1,4-benzodiazepin-3-yl]oxy]-dimethylsilane (PubChem CID 91747116) has the molecular formula C27H39ClN2O2Si2 and a molecular weight of 515.25 g/mol. Its IUPAC name is tert-butyl-[[2-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-phenyl-3H-1,4-benzodiazepin-3-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[2-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-phenyl-3H-1,4-benzodiazepin-3-yl]oxy]-dimethylsilane
PubChem CID91747116
Molecular FormulaC27H39ClN2O2Si2
Molecular Weight515.25 g/mol
Exact Mass514.22
IUPAC Nametert-butyl-[[2-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-phenyl-3H-1,4-benzodiazepin-3-yl]oxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H39ClN2O2Si2/c1-26(2,3)33(7,8)31-24-25(32-34(9,10)27(4,5)6)30-23(19-14-12-11-13-15-19)21-18-20(28)16-17-22(21)29-24/h11-18,25H,1-10H3
InChIKeyNEESYZXXKKDZMS-UHFFFAOYSA-N
XLogP8.59
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.25
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[2-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-phenyl-3H-1,4-benzodiazepin-3-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[2-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-phenyl-3H-1,4-benzodiazepin-3-yl]oxy]-dimethylsilane (CID 91747116) is tert-butyl-[[2-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-phenyl-3H-1,4-benzodiazepin-3-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[2-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-phenyl-3H-1,4-benzodiazepin-3-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[2-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-phenyl-3H-1,4-benzodiazepin-3-yl]oxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[[2-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-phenyl-3H-1,4-benzodiazepin-3-yl]oxy]-dimethylsilane?
The InChIKey is NEESYZXXKKDZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39ClN2O2Si2/c1-26(2,3)33(7,8)31-24-25(32-34(9,10)27(4,5)6)30-23(19-14-12-11-13-15-19)21-18-20(28)16-17-22(21)29-24/h11-18,25H,1-10H3.
What are the key properties of tert-butyl-[[2-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-phenyl-3H-1,4-benzodiazepin-3-yl]oxy]-dimethylsilane?
tert-butyl-[[2-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-phenyl-3H-1,4-benzodiazepin-3-yl]oxy]-dimethylsilane has a molecular weight of 515.25 g/mol, XLogP of 8.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[2-[tert-butyl(dimethyl)silyl]oxy-7-chloro-5-phenyl-3H-1,4-benzodiazepin-3-yl]oxy]-dimethylsilane is sourced from PubChem (CID 91747116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).