bis((1Z,5Z)-cycloocta-1,5-diene);bis(2-(5-pyridin-2-ylpyrrol-1-id-2-yl)pyridine);bis(ruthenium(2+));bis(trifluoromethanesulfonate)

C46H44F6N6O6Ru2S2 — CID 139169569

IUPACbis((1Z,5Z)-cycloocta-1,5-diene);bis(2-(5-pyridin-2-ylpyrrol-1-id-2-yl)pyridine);bis(ruthenium(2+));bis(trifluoromethanesulfonate)
SMILESC1=C\CC/C=C\CC/1.C1=C\CC/C=C\CC/1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ru+2].[Ru+2].c1ccc(-c2ccc(-c3ccccn3)[n-]2)nc1.c1ccc(-c2ccc(-c3ccccn3)[n-]2)nc1
InChIInChI=1S/2C14H10N3.2C8H12.2CHF3O3S.2Ru/c2*1-3-9-15-11(5-1)13-7-8-14(17-13)12-6-2-4-10-16-12;2*1-2-4-6-8-7-5-3-1;2*2-1(3,4)8(5,6)7;;/h2*1-10H;2*1-2,7-8H,3-6H2;2*(H,5,6,7);;/q2*-1;;;;;2*+2/p-2/b;;2*2-1-,8-7-;;;;
InChIKeyGTXRALVMBSQNCH-JDQGRMCUSA-L
MW1157.16 g/mol
LogP10.98
Rot. Bonds4

About bis((1Z,5Z)-cycloocta-1,5-diene);bis(2-(5-pyridin-2-ylpyrrol-1-id-2-yl)pyridine);bis(ruthenium(2+));bis(trifluoromethanesulfonate)

bis((1Z,5Z)-cycloocta-1,5-diene);bis(2-(5-pyridin-2-ylpyrrol-1-id-2-yl)pyridine);bis(ruthenium(2+));bis(trifluoromethanesulfonate) (PubChem CID 139169569) has the molecular formula C46H44F6N6O6Ru2S2 and a molecular weight of 1157.16 g/mol. Its IUPAC name is bis((1Z,5Z)-cycloocta-1,5-diene);bis(2-(5-pyridin-2-ylpyrrol-1-id-2-yl)pyridine);bis(ruthenium(2+));bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis((1Z,5Z)-cycloocta-1,5-diene);bis(2-(5-pyridin-2-ylpyrrol-1-id-2-yl)pyridine);bis(ruthenium(2+));bis(trifluoromethanesulfonate)
PubChem CID139169569
Molecular FormulaC46H44F6N6O6Ru2S2
Molecular Weight1157.16 g/mol
Exact Mass1158.08
IUPAC Namebis((1Z,5Z)-cycloocta-1,5-diene);bis(2-(5-pyridin-2-ylpyrrol-1-id-2-yl)pyridine);bis(ruthenium(2+));bis(trifluoromethanesulfonate)
SMILESC1=C\CC/C=C\CC/1.C1=C\CC/C=C\CC/1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ru+2].[Ru+2].c1ccc(-c2ccc(-c3ccccn3)[n-]2)nc1.c1ccc(-c2ccc(-c3ccccn3)[n-]2)nc1
InChIInChI=1S/2C14H10N3.2C8H12.2CHF3O3S.2Ru/c2*1-3-9-15-11(5-1)13-7-8-14(17-13)12-6-2-4-10-16-12;2*1-2-4-6-8-7-5-3-1;2*2-1(3,4)8(5,6)7;;/h2*1-10H;2*1-2,7-8H,3-6H2;2*(H,5,6,7);;/q2*-1;;;;;2*+2/p-2/b;;2*2-1-,8-7-;;;;
InChIKeyGTXRALVMBSQNCH-JDQGRMCUSA-L
XLogP10.98
TPSA194.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001157.16
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis((1Z,5Z)-cycloocta-1,5-diene);bis(2-(5-pyridin-2-ylpyrrol-1-id-2-yl)pyridine);bis(ruthenium(2+));bis(trifluoromethanesulfonate)?
The IUPAC name of bis((1Z,5Z)-cycloocta-1,5-diene);bis(2-(5-pyridin-2-ylpyrrol-1-id-2-yl)pyridine);bis(ruthenium(2+));bis(trifluoromethanesulfonate) (CID 139169569) is bis((1Z,5Z)-cycloocta-1,5-diene);bis(2-(5-pyridin-2-ylpyrrol-1-id-2-yl)pyridine);bis(ruthenium(2+));bis(trifluoromethanesulfonate).
What is the SMILES notation for bis((1Z,5Z)-cycloocta-1,5-diene);bis(2-(5-pyridin-2-ylpyrrol-1-id-2-yl)pyridine);bis(ruthenium(2+));bis(trifluoromethanesulfonate)?
The canonical SMILES for bis((1Z,5Z)-cycloocta-1,5-diene);bis(2-(5-pyridin-2-ylpyrrol-1-id-2-yl)pyridine);bis(ruthenium(2+));bis(trifluoromethanesulfonate) is C1=C\CC/C=C\CC/1.C1=C\CC/C=C\CC/1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ru+2].[Ru+2].c1ccc(-c2ccc(-c3ccccn3)[n-]2)nc1.c1ccc(-c2ccc(-c3ccccn3)[n-]2)nc1.
What is the InChIKey of bis((1Z,5Z)-cycloocta-1,5-diene);bis(2-(5-pyridin-2-ylpyrrol-1-id-2-yl)pyridine);bis(ruthenium(2+));bis(trifluoromethanesulfonate)?
The InChIKey is GTXRALVMBSQNCH-JDQGRMCUSA-L. The full InChI is InChI=1S/2C14H10N3.2C8H12.2CHF3O3S.2Ru/c2*1-3-9-15-11(5-1)13-7-8-14(17-13)12-6-2-4-10-16-12;2*1-2-4-6-8-7-5-3-1;2*2-1(3,4)8(5,6)7;;/h2*1-10H;2*1-2,7-8H,3-6H2;2*(H,5,6,7);;/q2*-1;;;;;2*+2/p-2/b;;2*2-1-,8-7-;;;;.
What are the key properties of bis((1Z,5Z)-cycloocta-1,5-diene);bis(2-(5-pyridin-2-ylpyrrol-1-id-2-yl)pyridine);bis(ruthenium(2+));bis(trifluoromethanesulfonate)?
bis((1Z,5Z)-cycloocta-1,5-diene);bis(2-(5-pyridin-2-ylpyrrol-1-id-2-yl)pyridine);bis(ruthenium(2+));bis(trifluoromethanesulfonate) has a molecular weight of 1157.16 g/mol, XLogP of 10.98, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1Z,5Z)-cycloocta-1,5-diene);bis(2-(5-pyridin-2-ylpyrrol-1-id-2-yl)pyridine);bis(ruthenium(2+));bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139169569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).