bis(2-(2-tert-butyltetrazol-5-yl)pyridine);copper(1+);tetrafluoroborate

C20H26BCuF4N10 — CID 139159898

IUPACbis(2-(2-tert-butyltetrazol-5-yl)pyridine);copper(1+);tetrafluoroborate
SMILESCC(C)(C)n1nnc(-c2ccccn2)n1.CC(C)(C)n1nnc(-c2ccccn2)n1.F[B-](F)(F)F.[Cu+]
InChIInChI=1S/2C10H13N5.BF4.Cu/c2*1-10(2,3)15-13-9(12-14-15)8-6-4-5-7-11-8;2-1(3,4)5;/h2*4-7H,1-3H3;;/q;;-1;+1
InChIKeyMNIDAMJFUGMWTJ-UHFFFAOYSA-N
MW556.85 g/mol
LogP4.28
Rot. Bonds2

About bis(2-(2-tert-butyltetrazol-5-yl)pyridine);copper(1+);tetrafluoroborate

bis(2-(2-tert-butyltetrazol-5-yl)pyridine);copper(1+);tetrafluoroborate (PubChem CID 139159898) has the molecular formula C20H26BCuF4N10 and a molecular weight of 556.85 g/mol. Its IUPAC name is bis(2-(2-tert-butyltetrazol-5-yl)pyridine);copper(1+);tetrafluoroborate.

Molecular Properties

Compound Namebis(2-(2-tert-butyltetrazol-5-yl)pyridine);copper(1+);tetrafluoroborate
PubChem CID139159898
Molecular FormulaC20H26BCuF4N10
Molecular Weight556.85 g/mol
Exact Mass556.17
IUPAC Namebis(2-(2-tert-butyltetrazol-5-yl)pyridine);copper(1+);tetrafluoroborate
SMILESCC(C)(C)n1nnc(-c2ccccn2)n1.CC(C)(C)n1nnc(-c2ccccn2)n1.F[B-](F)(F)F.[Cu+]
InChIInChI=1S/2C10H13N5.BF4.Cu/c2*1-10(2,3)15-13-9(12-14-15)8-6-4-5-7-11-8;2-1(3,4)5;/h2*4-7H,1-3H3;;/q;;-1;+1
InChIKeyMNIDAMJFUGMWTJ-UHFFFAOYSA-N
XLogP4.28
TPSA112.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.85
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-Tert-butyl-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 58426403
3-(1,1-Difluoroethyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 58426438
Iridium;4-phenyl-3-phenyl-5-(1,1,2,2-tetrafluoropropyl)-1,2,4-triazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 58426452
3-(1,1-Difluoropentyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 58426468
Methanone;osmium(2+);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
CID 58788801
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
CID 59729588
Carbanide;dimethyl(phenyl)phosphanium;2-(5-fluoro-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;osmium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 60015995
2-(5-Fluoro-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;methyl(diphenyl)phosphanium;methylphosphane;osmium(2+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 60015998
Methanone;osmium(4+);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
CID 155646357
2,6-Bis[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;platinum(2+);pyridine
CID 156661587
tran-Bis(4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole-N^1^, N')copper(II) tetrafluoroborate
CID 139055453
Bis[5-(pyridin-2-yl-kappaN)tetrazolido-kappaN^1^]copper(II)
CID 139086591

Frequently Asked Questions

What is the IUPAC name of bis(2-(2-tert-butyltetrazol-5-yl)pyridine);copper(1+);tetrafluoroborate?
The IUPAC name of bis(2-(2-tert-butyltetrazol-5-yl)pyridine);copper(1+);tetrafluoroborate (CID 139159898) is bis(2-(2-tert-butyltetrazol-5-yl)pyridine);copper(1+);tetrafluoroborate.
What is the SMILES notation for bis(2-(2-tert-butyltetrazol-5-yl)pyridine);copper(1+);tetrafluoroborate?
The canonical SMILES for bis(2-(2-tert-butyltetrazol-5-yl)pyridine);copper(1+);tetrafluoroborate is CC(C)(C)n1nnc(-c2ccccn2)n1.CC(C)(C)n1nnc(-c2ccccn2)n1.F[B-](F)(F)F.[Cu+].
What is the InChIKey of bis(2-(2-tert-butyltetrazol-5-yl)pyridine);copper(1+);tetrafluoroborate?
The InChIKey is MNIDAMJFUGMWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13N5.BF4.Cu/c2*1-10(2,3)15-13-9(12-14-15)8-6-4-5-7-11-8;2-1(3,4)5;/h2*4-7H,1-3H3;;/q;;-1;+1.
What are the key properties of bis(2-(2-tert-butyltetrazol-5-yl)pyridine);copper(1+);tetrafluoroborate?
bis(2-(2-tert-butyltetrazol-5-yl)pyridine);copper(1+);tetrafluoroborate has a molecular weight of 556.85 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2-tert-butyltetrazol-5-yl)pyridine);copper(1+);tetrafluoroborate is sourced from PubChem (CID 139159898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).