bis(acetonitrile);2,6-bis[1-(4-methoxyphenyl)triazol-4-yl]pyridine;4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate

C48H39BrF12N12O2P2Ru — CID 139149003

IUPACbis(acetonitrile);2,6-bis[1-(4-methoxyphenyl)triazol-4-yl]pyridine;4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate
SMILESBrc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.CC#N.CC#N.COc1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(OC)cc5)nn4)n3)nn2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2]
InChIInChI=1S/C23H19N7O2.C21H14BrN3.2C2H3N.2F6P.Ru/c1-31-18-10-6-16(7-11-18)29-14-22(25-27-29)20-4-3-5-21(24-20)23-15-30(28-26-23)17-8-12-19(32-2)13-9-17;22-17-9-7-15(8-10-17)16-13-20(18-5-1-3-11-23-18)25-21(14-16)19-6-2-4-12-24-19;2*1-2-3;2*1-7(2,3,4,5)6;/h3-15H,1-2H3;1-14H;2*1H3;;;/q;;;;2*-1;+2
InChIKeyLHUNDRIQGUSRBN-UHFFFAOYSA-N
MW1286.82 g/mol
LogP17.05
Rot. Bonds9

About bis(acetonitrile);2,6-bis[1-(4-methoxyphenyl)triazol-4-yl]pyridine;4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate

bis(acetonitrile);2,6-bis[1-(4-methoxyphenyl)triazol-4-yl]pyridine;4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate (PubChem CID 139149003) has the molecular formula C48H39BrF12N12O2P2Ru and a molecular weight of 1286.82 g/mol. Its IUPAC name is bis(acetonitrile);2,6-bis[1-(4-methoxyphenyl)triazol-4-yl]pyridine;4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate.

Molecular Properties

Compound Namebis(acetonitrile);2,6-bis[1-(4-methoxyphenyl)triazol-4-yl]pyridine;4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate
PubChem CID139149003
Molecular FormulaC48H39BrF12N12O2P2Ru
Molecular Weight1286.82 g/mol
Exact Mass1286.08
IUPAC Namebis(acetonitrile);2,6-bis[1-(4-methoxyphenyl)triazol-4-yl]pyridine;4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate
SMILESBrc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.CC#N.CC#N.COc1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(OC)cc5)nn4)n3)nn2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2]
InChIInChI=1S/C23H19N7O2.C21H14BrN3.2C2H3N.2F6P.Ru/c1-31-18-10-6-16(7-11-18)29-14-22(25-27-29)20-4-3-5-21(24-20)23-15-30(28-26-23)17-8-12-19(32-2)13-9-17;22-17-9-7-15(8-10-17)16-13-20(18-5-1-3-11-23-18)25-21(14-16)19-6-2-4-12-24-19;2*1-2-3;2*1-7(2,3,4,5)6;/h3-15H,1-2H3;1-14H;2*1H3;;;/q;;;;2*-1;+2
InChIKeyLHUNDRIQGUSRBN-UHFFFAOYSA-N
XLogP17.05
TPSA179.02 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001286.82
LogP ≤ 517.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze bis(acetonitrile);2,6-bis[1-(4-methoxyphenyl)triazol-4-yl]pyridine;4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate with MolForge

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Related Compounds

N,N-bis(4-methoxyphenyl)-2,6-dipyridin-2-ylpyridin-4-amine;6-[6-[5-(4-methoxy-N-(4-methoxyphenyl)anilino)-2-pyridinyl]-4-(4-methylphenyl)-2-pyridinyl]-N,N-bis(4-methoxyphenyl)pyridin-3-amine;ruthenium(2+);dihexafluorophosphate
CID 139137918
C31 H34 Fe N8 O, 2(F6 P)
CID 168337903

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);2,6-bis[1-(4-methoxyphenyl)triazol-4-yl]pyridine;4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate?
The IUPAC name of bis(acetonitrile);2,6-bis[1-(4-methoxyphenyl)triazol-4-yl]pyridine;4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate (CID 139149003) is bis(acetonitrile);2,6-bis[1-(4-methoxyphenyl)triazol-4-yl]pyridine;4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate.
What is the SMILES notation for bis(acetonitrile);2,6-bis[1-(4-methoxyphenyl)triazol-4-yl]pyridine;4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate?
The canonical SMILES for bis(acetonitrile);2,6-bis[1-(4-methoxyphenyl)triazol-4-yl]pyridine;4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate is Brc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.CC#N.CC#N.COc1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(OC)cc5)nn4)n3)nn2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].
What is the InChIKey of bis(acetonitrile);2,6-bis[1-(4-methoxyphenyl)triazol-4-yl]pyridine;4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate?
The InChIKey is LHUNDRIQGUSRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O2.C21H14BrN3.2C2H3N.2F6P.Ru/c1-31-18-10-6-16(7-11-18)29-14-22(25-27-29)20-4-3-5-21(24-20)23-15-30(28-26-23)17-8-12-19(32-2)13-9-17;22-17-9-7-15(8-10-17)16-13-20(18-5-1-3-11-23-18)25-21(14-16)19-6-2-4-12-24-19;2*1-2-3;2*1-7(2,3,4,5)6;/h3-15H,1-2H3;1-14H;2*1H3;;;/q;;;;2*-1;+2.
What are the key properties of bis(acetonitrile);2,6-bis[1-(4-methoxyphenyl)triazol-4-yl]pyridine;4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate?
bis(acetonitrile);2,6-bis[1-(4-methoxyphenyl)triazol-4-yl]pyridine;4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate has a molecular weight of 1286.82 g/mol, XLogP of 17.05, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);2,6-bis[1-(4-methoxyphenyl)triazol-4-yl]pyridine;4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate is sourced from PubChem (CID 139149003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).