tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;ethane;trimethyl-[2-[[5-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-2-pyridin-4-ylimidazol-1-yl]methoxy]ethyl]silane

C48H71BBrN7O6Si — CID 91311827

IUPACtert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;ethane;trimethyl-[2-[[5-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-2-pyridin-4-ylimidazol-1-yl]methoxy]ethyl]silane
SMILESCC.CC1(C)OB(c2ccc3c(c2)c(-c2cnc(-c4ccncc4)n2COCC[Si](C)(C)C)nn3C2CCCCO2)OC1(C)C.CCN(Cc1cncc(Br)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H44BN5O4Si.C14H21BrN2O2.C2H6/c1-31(2)32(3,4)42-33(41-31)24-11-12-26-25(20-24)29(36-38(26)28-10-8-9-17-40-28)27-21-35-30(23-13-15-34-16-14-23)37(27)22-39-18-19-43(5,6)7;1-6-17(13(18)19-14(3,4)5)9-11-7-16-8-12(15)10(11)2;1-2/h11-16,20-21,28H,8-10,17-19,22H2,1-7H3;7-8H,6,9H2,1-5H3;1-2H3
InChIKeyUICOIPNHQHAMCO-UHFFFAOYSA-N
MW960.94 g/mol
LogP11.21
Rot. Bonds12

About tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;ethane;trimethyl-[2-[[5-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-2-pyridin-4-ylimidazol-1-yl]methoxy]ethyl]silane

tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;ethane;trimethyl-[2-[[5-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-2-pyridin-4-ylimidazol-1-yl]methoxy]ethyl]silane (PubChem CID 91311827) has the molecular formula C48H71BBrN7O6Si and a molecular weight of 960.94 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;ethane;trimethyl-[2-[[5-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-2-pyridin-4-ylimidazol-1-yl]methoxy]ethyl]silane.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;ethane;trimethyl-[2-[[5-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-2-pyridin-4-ylimidazol-1-yl]methoxy]ethyl]silane
PubChem CID91311827
Molecular FormulaC48H71BBrN7O6Si
Molecular Weight960.94 g/mol
Exact Mass959.45
IUPAC Nametert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;ethane;trimethyl-[2-[[5-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-2-pyridin-4-ylimidazol-1-yl]methoxy]ethyl]silane
SMILESCC.CC1(C)OB(c2ccc3c(c2)c(-c2cnc(-c4ccncc4)n2COCC[Si](C)(C)C)nn3C2CCCCO2)OC1(C)C.CCN(Cc1cncc(Br)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H44BN5O4Si.C14H21BrN2O2.C2H6/c1-31(2)32(3,4)42-33(41-31)24-11-12-26-25(20-24)29(36-38(26)28-10-8-9-17-40-28)27-21-35-30(23-13-15-34-16-14-23)37(27)22-39-18-19-43(5,6)7;1-6-17(13(18)19-14(3,4)5)9-11-7-16-8-12(15)10(11)2;1-2/h11-16,20-21,28H,8-10,17-19,22H2,1-7H3;7-8H,6,9H2,1-5H3;1-2H3
InChIKeyUICOIPNHQHAMCO-UHFFFAOYSA-N
XLogP11.21
TPSA127.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.94
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;ethane;trimethyl-[2-[[5-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-2-pyridin-4-ylimidazol-1-yl]methoxy]ethyl]silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;ethane;trimethyl-[2-[[5-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-2-pyridin-4-ylimidazol-1-yl]methoxy]ethyl]silane?
The IUPAC name of tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;ethane;trimethyl-[2-[[5-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-2-pyridin-4-ylimidazol-1-yl]methoxy]ethyl]silane (CID 91311827) is tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;ethane;trimethyl-[2-[[5-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-2-pyridin-4-ylimidazol-1-yl]methoxy]ethyl]silane.
What is the SMILES notation for tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;ethane;trimethyl-[2-[[5-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-2-pyridin-4-ylimidazol-1-yl]methoxy]ethyl]silane?
The canonical SMILES for tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;ethane;trimethyl-[2-[[5-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-2-pyridin-4-ylimidazol-1-yl]methoxy]ethyl]silane is CC.CC1(C)OB(c2ccc3c(c2)c(-c2cnc(-c4ccncc4)n2COCC[Si](C)(C)C)nn3C2CCCCO2)OC1(C)C.CCN(Cc1cncc(Br)c1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;ethane;trimethyl-[2-[[5-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-2-pyridin-4-ylimidazol-1-yl]methoxy]ethyl]silane?
The InChIKey is UICOIPNHQHAMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44BN5O4Si.C14H21BrN2O2.C2H6/c1-31(2)32(3,4)42-33(41-31)24-11-12-26-25(20-24)29(36-38(26)28-10-8-9-17-40-28)27-21-35-30(23-13-15-34-16-14-23)37(27)22-39-18-19-43(5,6)7;1-6-17(13(18)19-14(3,4)5)9-11-7-16-8-12(15)10(11)2;1-2/h11-16,20-21,28H,8-10,17-19,22H2,1-7H3;7-8H,6,9H2,1-5H3;1-2H3.
What are the key properties of tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;ethane;trimethyl-[2-[[5-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-2-pyridin-4-ylimidazol-1-yl]methoxy]ethyl]silane?
tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;ethane;trimethyl-[2-[[5-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-2-pyridin-4-ylimidazol-1-yl]methoxy]ethyl]silane has a molecular weight of 960.94 g/mol, XLogP of 11.21, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromo-4-methyl-3-pyridinyl)methyl]-N-ethylcarbamate;ethane;trimethyl-[2-[[5-[1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-2-pyridin-4-ylimidazol-1-yl]methoxy]ethyl]silane is sourced from PubChem (CID 91311827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).