copper(1+);2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-6-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]pyridine;tetrafluoroborate

C38H36BCuF4N4 — CID 139139217

IUPACcopper(1+);2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-6-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]pyridine;tetrafluoroborate
SMILESCc1cc(C)c(-c2cccc(-c3cccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.F[B-](F)(F)F.[Cu+].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C28H28N2.C10H8N2.BF4.Cu/c1-17-13-19(3)27(20(4)14-17)25-11-7-9-23(29-25)24-10-8-12-26(30-24)28-21(5)15-18(2)16-22(28)6;1-3-7-11-9(5-1)10-6-2-4-8-12-10;2-1(3,4)5;/h7-16H,1-6H3;1-8H;;/q;;-1;+1
InChIKeyWRVJQLUCWWGMAH-UHFFFAOYSA-N
MW699.08 g/mol
LogP10.77
Rot. Bonds4

About copper(1+);2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-6-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]pyridine;tetrafluoroborate

copper(1+);2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-6-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]pyridine;tetrafluoroborate (PubChem CID 139139217) has the molecular formula C38H36BCuF4N4 and a molecular weight of 699.08 g/mol. Its IUPAC name is copper(1+);2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-6-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]pyridine;tetrafluoroborate.

Molecular Properties

Compound Namecopper(1+);2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-6-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]pyridine;tetrafluoroborate
PubChem CID139139217
Molecular FormulaC38H36BCuF4N4
Molecular Weight699.08 g/mol
Exact Mass698.23
IUPAC Namecopper(1+);2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-6-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]pyridine;tetrafluoroborate
SMILESCc1cc(C)c(-c2cccc(-c3cccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.F[B-](F)(F)F.[Cu+].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C28H28N2.C10H8N2.BF4.Cu/c1-17-13-19(3)27(20(4)14-17)25-11-7-9-23(29-25)24-10-8-12-26(30-24)28-21(5)15-18(2)16-22(28)6;1-3-7-11-9(5-1)10-6-2-4-8-12-10;2-1(3,4)5;/h7-16H,1-6H3;1-8H;;/q;;-1;+1
InChIKeyWRVJQLUCWWGMAH-UHFFFAOYSA-N
XLogP10.77
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.08
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1,4-Di((2,2':6',2''-terpyridin)-4'-yl)benzene
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1-Pyridin-3-yl-9-[4-(1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)butyl]pyrido[3,4-b]indole
CID 71539896
N-[[10-[[bis(2-pyridylmethyl)amino]methyl]-9-anthryl]methyl]-1-(2-pyridyl)-N-(2-pyridylmethyl)methanamine
CID 10175868
9-Butyl-3-[[4-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]piperazin-1-yl]methyl]pyrido[3,4-b]indole
CID 127029326
(2-(4-methyl-5-phenyl-2-pyridinyl-kappaN)phenyl-kappaC)bis(2-(2-pyridinyl-kappaN)phenyl-kappaC) Iridium
CID 59546880
N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-(2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,10-tetraen-8-yl)phenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 145991138
1,1'-Bis((5-(2,6-bis(trifluoromethyl)phenyl)pyridin-2-yl)methyl)-2,2'-bipyrrolidine
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4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 170518286
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-pyridin-2-ylpyridine
CID 170518302
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CID 11783109

Frequently Asked Questions

What is the IUPAC name of copper(1+);2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-6-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]pyridine;tetrafluoroborate?
The IUPAC name of copper(1+);2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-6-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]pyridine;tetrafluoroborate (CID 139139217) is copper(1+);2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-6-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]pyridine;tetrafluoroborate.
What is the SMILES notation for copper(1+);2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-6-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]pyridine;tetrafluoroborate?
The canonical SMILES for copper(1+);2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-6-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]pyridine;tetrafluoroborate is Cc1cc(C)c(-c2cccc(-c3cccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.F[B-](F)(F)F.[Cu+].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of copper(1+);2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-6-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]pyridine;tetrafluoroborate?
The InChIKey is WRVJQLUCWWGMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2.C10H8N2.BF4.Cu/c1-17-13-19(3)27(20(4)14-17)25-11-7-9-23(29-25)24-10-8-12-26(30-24)28-21(5)15-18(2)16-22(28)6;1-3-7-11-9(5-1)10-6-2-4-8-12-10;2-1(3,4)5;/h7-16H,1-6H3;1-8H;;/q;;-1;+1.
What are the key properties of copper(1+);2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-6-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]pyridine;tetrafluoroborate?
copper(1+);2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-6-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]pyridine;tetrafluoroborate has a molecular weight of 699.08 g/mol, XLogP of 10.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);2-pyridin-2-ylpyridine;2-(2,4,6-trimethylphenyl)-6-[6-(2,4,6-trimethylphenyl)-2-pyridinyl]pyridine;tetrafluoroborate is sourced from PubChem (CID 139139217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).