tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate;tert-butyl N-[2-(pyridine-4-carboximidoyl)-4-[2-tri(propan-2-yl)silylethynyl]phenyl]carbamate;ethynyl-tri(propan-2-yl)silane

C56H79BrN6O4Si2 — CID 158157359

IUPACtert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate;tert-butyl N-[2-(pyridine-4-carboximidoyl)-4-[2-tri(propan-2-yl)silylethynyl]phenyl]carbamate;ethynyl-tri(propan-2-yl)silane
SMILESC#C[Si](C(C)C)(C(C)C)C(C)C.[H]/N=C(\c1ccncc1)c1cc(Br)ccc1NC(=O)OC(C)(C)C.[H]/N=C(\c1ccncc1)c1cc(C#C[Si](C(C)C)(C(C)C)C(C)C)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C28H39N3O2Si.C17H18BrN3O2.C11H22Si/c1-19(2)34(20(3)4,21(5)6)17-14-22-10-11-25(31-27(32)33-28(7,8)9)24(18-22)26(29)23-12-15-30-16-13-23;1-17(2,3)23-16(22)21-14-5-4-12(18)10-13(14)15(19)11-6-8-20-9-7-11;1-8-12(9(2)3,10(4)5)11(6)7/h10-13,15-16,18-21,29H,1-9H3,(H,31,32);4-10,19H,1-3H3,(H,21,22);1,9-11H,2-7H3/b29-26+;19-15+;
InChIKeyFVVWAGJJRPIOQA-VDQZWWMGSA-N
MW1036.36 g/mol
LogP15.86
Rot. Bonds12

About tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate;tert-butyl N-[2-(pyridine-4-carboximidoyl)-4-[2-tri(propan-2-yl)silylethynyl]phenyl]carbamate;ethynyl-tri(propan-2-yl)silane

tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate;tert-butyl N-[2-(pyridine-4-carboximidoyl)-4-[2-tri(propan-2-yl)silylethynyl]phenyl]carbamate;ethynyl-tri(propan-2-yl)silane (PubChem CID 158157359) has the molecular formula C56H79BrN6O4Si2 and a molecular weight of 1036.36 g/mol. Its IUPAC name is tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate;tert-butyl N-[2-(pyridine-4-carboximidoyl)-4-[2-tri(propan-2-yl)silylethynyl]phenyl]carbamate;ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Nametert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate;tert-butyl N-[2-(pyridine-4-carboximidoyl)-4-[2-tri(propan-2-yl)silylethynyl]phenyl]carbamate;ethynyl-tri(propan-2-yl)silane
PubChem CID158157359
Molecular FormulaC56H79BrN6O4Si2
Molecular Weight1036.36 g/mol
Exact Mass1034.49
IUPAC Nametert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate;tert-butyl N-[2-(pyridine-4-carboximidoyl)-4-[2-tri(propan-2-yl)silylethynyl]phenyl]carbamate;ethynyl-tri(propan-2-yl)silane
SMILESC#C[Si](C(C)C)(C(C)C)C(C)C.[H]/N=C(\c1ccncc1)c1cc(Br)ccc1NC(=O)OC(C)(C)C.[H]/N=C(\c1ccncc1)c1cc(C#C[Si](C(C)C)(C(C)C)C(C)C)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C28H39N3O2Si.C17H18BrN3O2.C11H22Si/c1-19(2)34(20(3)4,21(5)6)17-14-22-10-11-25(31-27(32)33-28(7,8)9)24(18-22)26(29)23-12-15-30-16-13-23;1-17(2,3)23-16(22)21-14-5-4-12(18)10-13(14)15(19)11-6-8-20-9-7-11;1-8-12(9(2)3,10(4)5)11(6)7/h10-13,15-16,18-21,29H,1-9H3,(H,31,32);4-10,19H,1-3H3,(H,21,22);1,9-11H,2-7H3/b29-26+;19-15+;
InChIKeyFVVWAGJJRPIOQA-VDQZWWMGSA-N
XLogP15.86
TPSA150.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.36
LogP ≤ 515.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate
CID 87918806
tert-butyl N-[2-(pyridine-4-carboximidoyl)-4-[2-tri(propan-2-yl)silylethynyl]phenyl]carbamate
CID 89797209
4-bromo-2-(pyridine-4-carboximidoyl)aniline;tert-butyl N-(4-bromo-2-carbonimidiodidoylphenyl)carbamate;pyridin-4-ylboronic acid
CID 157358188
3-bromoquinoline;tert-butyl N-prop-2-ynylcarbamate;tert-butyl N-(3-quinolin-3-ylprop-2-ynyl)carbamate
CID 157602913
tert-butyl N-[4-ethynyl-2-(pyridine-4-carboximidoyl)phenyl]carbamate;tert-butyl N-[2-(pyridine-4-carboximidoyl)-4-[2-tri(propan-2-yl)silylethynyl]phenyl]carbamate;oxolane
CID 157687494
tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate;tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]-N-methylcarbamate
CID 157951978
3-bromo-4-phenylpyridine;tert-butyl N-[3-(4-phenyl-3-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate
CID 159944101
4-bromo-2-(pyridine-4-carboximidoyl)aniline;tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 161606687

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate;tert-butyl N-[2-(pyridine-4-carboximidoyl)-4-[2-tri(propan-2-yl)silylethynyl]phenyl]carbamate;ethynyl-tri(propan-2-yl)silane?
The IUPAC name of tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate;tert-butyl N-[2-(pyridine-4-carboximidoyl)-4-[2-tri(propan-2-yl)silylethynyl]phenyl]carbamate;ethynyl-tri(propan-2-yl)silane (CID 158157359) is tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate;tert-butyl N-[2-(pyridine-4-carboximidoyl)-4-[2-tri(propan-2-yl)silylethynyl]phenyl]carbamate;ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate;tert-butyl N-[2-(pyridine-4-carboximidoyl)-4-[2-tri(propan-2-yl)silylethynyl]phenyl]carbamate;ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate;tert-butyl N-[2-(pyridine-4-carboximidoyl)-4-[2-tri(propan-2-yl)silylethynyl]phenyl]carbamate;ethynyl-tri(propan-2-yl)silane is C#C[Si](C(C)C)(C(C)C)C(C)C.[H]/N=C(\c1ccncc1)c1cc(Br)ccc1NC(=O)OC(C)(C)C.[H]/N=C(\c1ccncc1)c1cc(C#C[Si](C(C)C)(C(C)C)C(C)C)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate;tert-butyl N-[2-(pyridine-4-carboximidoyl)-4-[2-tri(propan-2-yl)silylethynyl]phenyl]carbamate;ethynyl-tri(propan-2-yl)silane?
The InChIKey is FVVWAGJJRPIOQA-VDQZWWMGSA-N. The full InChI is InChI=1S/C28H39N3O2Si.C17H18BrN3O2.C11H22Si/c1-19(2)34(20(3)4,21(5)6)17-14-22-10-11-25(31-27(32)33-28(7,8)9)24(18-22)26(29)23-12-15-30-16-13-23;1-17(2,3)23-16(22)21-14-5-4-12(18)10-13(14)15(19)11-6-8-20-9-7-11;1-8-12(9(2)3,10(4)5)11(6)7/h10-13,15-16,18-21,29H,1-9H3,(H,31,32);4-10,19H,1-3H3,(H,21,22);1,9-11H,2-7H3/b29-26+;19-15+;.
What are the key properties of tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate;tert-butyl N-[2-(pyridine-4-carboximidoyl)-4-[2-tri(propan-2-yl)silylethynyl]phenyl]carbamate;ethynyl-tri(propan-2-yl)silane?
tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate;tert-butyl N-[2-(pyridine-4-carboximidoyl)-4-[2-tri(propan-2-yl)silylethynyl]phenyl]carbamate;ethynyl-tri(propan-2-yl)silane has a molecular weight of 1036.36 g/mol, XLogP of 15.86, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate;tert-butyl N-[2-(pyridine-4-carboximidoyl)-4-[2-tri(propan-2-yl)silylethynyl]phenyl]carbamate;ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 158157359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).