tert-butyl-[[3-chloro-5-[[12-methyl-4-(1,3-oxazol-2-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methoxy]-diphenylsilane

C36H34ClN5O2Si — CID 123401732

IUPACtert-butyl-[[3-chloro-5-[[12-methyl-4-(1,3-oxazol-2-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methoxy]-diphenylsilane
SMILESCc1nnc2ccc3c(cc(-c4ncco4)n3Cc3cc(Cl)cc(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)c3)n12
InChIInChI=1S/C36H34ClN5O2Si/c1-25-39-40-34-16-15-31-32(42(25)34)22-33(35-38-17-18-43-35)41(31)23-26-19-27(21-28(37)20-26)24-44-45(36(2,3)4,29-11-7-5-8-12-29)30-13-9-6-10-14-30/h5-22H,23-24H2,1-4H3
InChIKeyJJYCFIFCODTNLK-UHFFFAOYSA-N
MW632.24 g/mol
LogP7.43
Rot. Bonds8

About tert-butyl-[[3-chloro-5-[[12-methyl-4-(1,3-oxazol-2-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methoxy]-diphenylsilane

tert-butyl-[[3-chloro-5-[[12-methyl-4-(1,3-oxazol-2-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methoxy]-diphenylsilane (PubChem CID 123401732) has the molecular formula C36H34ClN5O2Si and a molecular weight of 632.24 g/mol. Its IUPAC name is tert-butyl-[[3-chloro-5-[[12-methyl-4-(1,3-oxazol-2-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[3-chloro-5-[[12-methyl-4-(1,3-oxazol-2-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methoxy]-diphenylsilane
PubChem CID123401732
Molecular FormulaC36H34ClN5O2Si
Molecular Weight632.24 g/mol
Exact Mass631.22
IUPAC Nametert-butyl-[[3-chloro-5-[[12-methyl-4-(1,3-oxazol-2-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methoxy]-diphenylsilane
SMILESCc1nnc2ccc3c(cc(-c4ncco4)n3Cc3cc(Cl)cc(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)c3)n12
InChIInChI=1S/C36H34ClN5O2Si/c1-25-39-40-34-16-15-31-32(42(25)34)22-33(35-38-17-18-43-35)41(31)23-26-19-27(21-28(37)20-26)24-44-45(36(2,3)4,29-11-7-5-8-12-29)30-13-9-6-10-14-30/h5-22H,23-24H2,1-4H3
InChIKeyJJYCFIFCODTNLK-UHFFFAOYSA-N
XLogP7.43
TPSA70.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.24
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl-[[3-chloro-5-[[12-methyl-4-(1,3-oxazol-2-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methoxy]-diphenylsilane with MolForge

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Related Compounds

(2-bromo-4-pyridinyl)methoxy-tert-butyl-diphenylsilane
CID 10670102
5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
CID 118159471
5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-N,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118159926
4-[[tert-butyl(diphenyl)silyl]oxymethyl]pyridin-2-amine
CID 59295334
5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118159850
[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]methanol
CID 69313641
2-(6-benzyl-1-methyl-8bH-pyrrolo[3,2-e]indazol-7-yl)-1,3-oxazole
CID 153313168
tert-butyl-[(4-tert-butylphenyl)methoxy]-diphenylsilane
CID 135028969
1-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-N'-(2-morpholin-4-ylethyl)propane-1,3-diimine
CID 123337506
5-[(3-fluorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
CID 118159806
tert-butyl-[(2-methylpyrazolo[1,5-a]pyridin-5-yl)methoxy]-diphenylsilane
CID 68704623
3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethoxycarbonylbenzoic acid
CID 10766489

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[3-chloro-5-[[12-methyl-4-(1,3-oxazol-2-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[3-chloro-5-[[12-methyl-4-(1,3-oxazol-2-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methoxy]-diphenylsilane (CID 123401732) is tert-butyl-[[3-chloro-5-[[12-methyl-4-(1,3-oxazol-2-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[3-chloro-5-[[12-methyl-4-(1,3-oxazol-2-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[3-chloro-5-[[12-methyl-4-(1,3-oxazol-2-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methoxy]-diphenylsilane is Cc1nnc2ccc3c(cc(-c4ncco4)n3Cc3cc(Cl)cc(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)c3)n12.
What is the InChIKey of tert-butyl-[[3-chloro-5-[[12-methyl-4-(1,3-oxazol-2-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methoxy]-diphenylsilane?
The InChIKey is JJYCFIFCODTNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClN5O2Si/c1-25-39-40-34-16-15-31-32(42(25)34)22-33(35-38-17-18-43-35)41(31)23-26-19-27(21-28(37)20-26)24-44-45(36(2,3)4,29-11-7-5-8-12-29)30-13-9-6-10-14-30/h5-22H,23-24H2,1-4H3.
What are the key properties of tert-butyl-[[3-chloro-5-[[12-methyl-4-(1,3-oxazol-2-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methoxy]-diphenylsilane?
tert-butyl-[[3-chloro-5-[[12-methyl-4-(1,3-oxazol-2-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methoxy]-diphenylsilane has a molecular weight of 632.24 g/mol, XLogP of 7.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[3-chloro-5-[[12-methyl-4-(1,3-oxazol-2-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methoxy]-diphenylsilane is sourced from PubChem (CID 123401732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).