5-(1-butyltriazol-4-yl)-2-[5-(1-butyltriazol-4-yl)-2-pyridinyl]pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate

C42H42F12N12P2Ru — CID 139108058

IUPAC5-(1-butyltriazol-4-yl)-2-[5-(1-butyltriazol-4-yl)-2-pyridinyl]pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
SMILESCCCCn1cc(-c2ccc(-c3ccc(-c4cn(CCCC)nn4)cn3)nc2)nn1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C22H26N8.2C10H8N2.2F6P.Ru/c1-3-5-11-29-15-21(25-27-29)17-7-9-19(23-13-17)20-10-8-18(14-24-20)22-16-30(28-26-22)12-6-4-2;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-7(2,3,4,5)6;/h7-10,13-16H,3-6,11-12H2,1-2H3;2*1-8H;;;/q;;;2*-1;+2
InChIKeyXGQDHANWLNHSHO-UHFFFAOYSA-N
MW1105.88 g/mol
LogP15.31
Rot. Bonds11

About 5-(1-butyltriazol-4-yl)-2-[5-(1-butyltriazol-4-yl)-2-pyridinyl]pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate

5-(1-butyltriazol-4-yl)-2-[5-(1-butyltriazol-4-yl)-2-pyridinyl]pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate (PubChem CID 139108058) has the molecular formula C42H42F12N12P2Ru and a molecular weight of 1105.88 g/mol. Its IUPAC name is 5-(1-butyltriazol-4-yl)-2-[5-(1-butyltriazol-4-yl)-2-pyridinyl]pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate.

Molecular Properties

Compound Name5-(1-butyltriazol-4-yl)-2-[5-(1-butyltriazol-4-yl)-2-pyridinyl]pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
PubChem CID139108058
Molecular FormulaC42H42F12N12P2Ru
Molecular Weight1105.88 g/mol
Exact Mass1106.20
IUPAC Name5-(1-butyltriazol-4-yl)-2-[5-(1-butyltriazol-4-yl)-2-pyridinyl]pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
SMILESCCCCn1cc(-c2ccc(-c3ccc(-c4cn(CCCC)nn4)cn3)nc2)nn1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C22H26N8.2C10H8N2.2F6P.Ru/c1-3-5-11-29-15-21(25-27-29)17-7-9-19(23-13-17)20-10-8-18(14-24-20)22-16-30(28-26-22)12-6-4-2;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-7(2,3,4,5)6;/h7-10,13-16H,3-6,11-12H2,1-2H3;2*1-8H;;;/q;;;2*-1;+2
InChIKeyXGQDHANWLNHSHO-UHFFFAOYSA-N
XLogP15.31
TPSA138.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.88
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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3-(1-butyltriazol-4-yl)aniline
CID 123699431
2-[1-[(4-methylphenyl)methyl]triazol-4-yl]pyridine
CID 102291275
2-[3-(4-pyrazin-2-yltriazol-1-yl)propyl]isoindole-1,3-dione
CID 167749505
2-(difluoromethyl)-5-[6-[(4-pyridin-2-yltriazol-1-yl)methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443333
2-octyl-6-pyridin-2-ylpyridazin-3-one
CID 70961886
2,4-dimethyl-5-(4-pyridin-2-yltriazol-1-yl)pentanal
CID 145226871
ethane;4-(3-fluorophenyl)-1-propyltriazole
CID 155708968
bis(5-tert-butyl-2-pyridin-2-ylpyridine);iridium;2-pyridin-2-ylpyridine;hexafluorophosphate
CID 155981998
propane;2-pyridin-2-ylpyridine
CID 158168510
4-(4-butoxyphenyl)-1-ethyltriazole
CID 13399718

Frequently Asked Questions

What is the IUPAC name of 5-(1-butyltriazol-4-yl)-2-[5-(1-butyltriazol-4-yl)-2-pyridinyl]pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate?
The IUPAC name of 5-(1-butyltriazol-4-yl)-2-[5-(1-butyltriazol-4-yl)-2-pyridinyl]pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate (CID 139108058) is 5-(1-butyltriazol-4-yl)-2-[5-(1-butyltriazol-4-yl)-2-pyridinyl]pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate.
What is the SMILES notation for 5-(1-butyltriazol-4-yl)-2-[5-(1-butyltriazol-4-yl)-2-pyridinyl]pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate?
The canonical SMILES for 5-(1-butyltriazol-4-yl)-2-[5-(1-butyltriazol-4-yl)-2-pyridinyl]pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate is CCCCn1cc(-c2ccc(-c3ccc(-c4cn(CCCC)nn4)cn3)nc2)nn1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of 5-(1-butyltriazol-4-yl)-2-[5-(1-butyltriazol-4-yl)-2-pyridinyl]pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate?
The InChIKey is XGQDHANWLNHSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8.2C10H8N2.2F6P.Ru/c1-3-5-11-29-15-21(25-27-29)17-7-9-19(23-13-17)20-10-8-18(14-24-20)22-16-30(28-26-22)12-6-4-2;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-7(2,3,4,5)6;/h7-10,13-16H,3-6,11-12H2,1-2H3;2*1-8H;;;/q;;;2*-1;+2.
What are the key properties of 5-(1-butyltriazol-4-yl)-2-[5-(1-butyltriazol-4-yl)-2-pyridinyl]pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate?
5-(1-butyltriazol-4-yl)-2-[5-(1-butyltriazol-4-yl)-2-pyridinyl]pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate has a molecular weight of 1105.88 g/mol, XLogP of 15.31, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butyltriazol-4-yl)-2-[5-(1-butyltriazol-4-yl)-2-pyridinyl]pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate is sourced from PubChem (CID 139108058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).