dilithium;4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4H-pyridin-4-id-2-yl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate

C73H66Li2N6O2RuS4 — CID 58289179

About dilithium;4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4H-pyridin-4-id-2-yl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate

dilithium;4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4H-pyridin-4-id-2-yl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate (PubChem CID 58289179) has the molecular formula C73H66Li2N6O2RuS4 and a molecular weight of 1302.59 g/mol. Its IUPAC name is dilithium;4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4H-pyridin-4-id-2-yl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate.

Molecular Properties

• Compound Name: dilithium;4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4H-pyridin-4-id-2-yl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate
• PubChem CID: 58289179
• Molecular Formula: C73H66Li2N6O2RuS4
• Molecular Weight: 1302.59 g/mol
• Exact Mass: 1302.35
• IUPAC Name: dilithium;4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4H-pyridin-4-id-2-yl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate
• SMILES: CCCCC1(CCCC)c2ccccc2-c2ccc(-c3ccc(-c4ccnc(-c5cc(-c6ccc(-c7ccc8c(c7)C(CCCC)(CCCC)c7ccccc7-8)s6)ccn5)c4)s3)cc21.N#C[S-].O=C([O-])c1ccnc(-c2c[c-]ccn2)c1.[Li+].[Li+].[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C60H60N2S2.C11H7N2O2.CHNS.CNS.2Li.Ru/c1-5-9-31-59(32-10-6-2)49-19-15-13-17-45(49)47-23-21-41(37-51(47)59)55-25-27-57(63-55)43-29-35-61-53(39-43)54-40-44(30-36-62-54)58-28-26-56(64-58)42-22-24-48-46-18-14-16-20-50(46)60(33-11-7-3,34-12-8-4)52(48)38-42;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;;;/h13-30,35-40H,5-12,31-34H2,1-4H3;2-7H,(H,14,15);3H;;;;/q;-1;;-1;2*+1;+2/p-2
• InChIKey: BLYXNPZIRZVNRH-UHFFFAOYSA-L
• XLogP: 13.21
• TPSA: 137.78 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1302.59
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dilithium;4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4H-pyridin-4-id-2-yl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate?

The IUPAC name of dilithium;4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4H-pyridin-4-id-2-yl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate (CID 58289179) is dilithium;4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4H-pyridin-4-id-2-yl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate.

What is the SMILES notation for dilithium;4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4H-pyridin-4-id-2-yl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate?

The canonical SMILES for dilithium;4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4H-pyridin-4-id-2-yl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate is CCCCC1(CCCC)c2ccccc2-c2ccc(-c3ccc(-c4ccnc(-c5cc(-c6ccc(-c7ccc8c(c7)C(CCCC)(CCCC)c7ccccc7-8)s6)ccn5)c4)s3)cc21.N#C[S-].O=C([O-])c1ccnc(-c2c[c-]ccn2)c1.[Li+].[Li+].[N-]=C=S.[Ru+2].

What is the InChIKey of dilithium;4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4H-pyridin-4-id-2-yl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate?

The InChIKey is BLYXNPZIRZVNRH-UHFFFAOYSA-L. The full InChI is InChI=1S/C60H60N2S2.C11H7N2O2.CHNS.CNS.2Li.Ru/c1-5-9-31-59(32-10-6-2)49-19-15-13-17-45(49)47-23-21-41(37-51(47)59)55-25-27-57(63-55)43-29-35-61-53(39-43)54-40-44(30-36-62-54)58-28-26-56(64-58)42-22-24-48-46-18-14-16-20-50(46)60(33-11-7-3,34-12-8-4)52(48)38-42;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;;;/h13-30,35-40H,5-12,31-34H2,1-4H3;2-7H,(H,14,15);3H;;;;/q;-1;;-1;2*+1;+2/p-2.

What are the key properties of dilithium;4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4H-pyridin-4-id-2-yl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate?

dilithium;4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4H-pyridin-4-id-2-yl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate has a molecular weight of 1302.59 g/mol, XLogP of 13.21, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium;4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-[4-[5-(9,9-dibutylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;2-(4H-pyridin-4-id-2-yl)pyridine-4-carboxylate;ruthenium(2+);isothiocyanate;thiocyanate is sourced from PubChem (CID 58289179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).