tert-butyl N-[4-(5-bromo-2-trityltriazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-yl]carbamate

C32H28BrN7O2 — CID 53238338

IUPACtert-butyl N-[4-(5-bromo-2-trityltriazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2c(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3Br)nccc2[nH]1
InChIInChI=1S/C32H28BrN7O2/c1-31(2,3)42-30(41)37-29-35-24-19-20-34-26(25(24)36-29)27-28(33)39-40(38-27)32(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-20H,1-3H3,(H2,35,36,37,41)
InChIKeyYVIGUWGKECEXPL-UHFFFAOYSA-N
MW622.53 g/mol
LogP7.17
Rot. Bonds6

About tert-butyl N-[4-(5-bromo-2-trityltriazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-yl]carbamate

tert-butyl N-[4-(5-bromo-2-trityltriazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-yl]carbamate (PubChem CID 53238338) has the molecular formula C32H28BrN7O2 and a molecular weight of 622.53 g/mol. Its IUPAC name is tert-butyl N-[4-(5-bromo-2-trityltriazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-bromo-2-trityltriazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-yl]carbamate
PubChem CID53238338
Molecular FormulaC32H28BrN7O2
Molecular Weight622.53 g/mol
Exact Mass621.15
IUPAC Nametert-butyl N-[4-(5-bromo-2-trityltriazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2c(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3Br)nccc2[nH]1
InChIInChI=1S/C32H28BrN7O2/c1-31(2,3)42-30(41)37-29-35-24-19-20-34-26(25(24)36-29)27-28(33)39-40(38-27)32(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-20H,1-3H3,(H2,35,36,37,41)
InChIKeyYVIGUWGKECEXPL-UHFFFAOYSA-N
XLogP7.17
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.53
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-bromo-2-trityltriazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-bromo-2-trityltriazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-yl]carbamate (CID 53238338) is tert-butyl N-[4-(5-bromo-2-trityltriazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-bromo-2-trityltriazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-bromo-2-trityltriazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc2c(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3Br)nccc2[nH]1.
What is the InChIKey of tert-butyl N-[4-(5-bromo-2-trityltriazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-yl]carbamate?
The InChIKey is YVIGUWGKECEXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BrN7O2/c1-31(2,3)42-30(41)37-29-35-24-19-20-34-26(25(24)36-29)27-28(33)39-40(38-27)32(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-20H,1-3H3,(H2,35,36,37,41).
What are the key properties of tert-butyl N-[4-(5-bromo-2-trityltriazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-yl]carbamate?
tert-butyl N-[4-(5-bromo-2-trityltriazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-yl]carbamate has a molecular weight of 622.53 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-bromo-2-trityltriazol-4-yl)-1H-imidazo[4,5-c]pyridin-2-yl]carbamate is sourced from PubChem (CID 53238338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).