2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate

C59H43F3N8O4RuS2 — CID 145055032

About 2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate

2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate (PubChem CID 145055032) has the molecular formula C59H43F3N8O4RuS2 and a molecular weight of 1150.24 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
• PubChem CID: 145055032
• Molecular Formula: C59H43F3N8O4RuS2
• Molecular Weight: 1150.24 g/mol
• Exact Mass: 1150.18
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
• SMILES: CC1(C)c2cc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2C)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C44H32N4O4.C14H11F3N3S.CNS.Ru/c1-44(2)36-21-27(13-15-34(36)35-16-14-33(26-37(35)44)48(31-9-5-3-6-10-31)32-11-7-4-8-12-32)28-17-19-45-38(22-28)40-24-30(43(51)52)25-41(47-40)39-23-29(42(49)50)18-20-46-39;1-8-3-5-21-13(8)9-2-4-20-11(6-9)10(18)7-12(19)14(15,16)17;2-1-3;/h3-26H,1-2H3,(H,49,50)(H,51,52);2-7,18-19H,1H3;;/q;2*-1;+2/b;10-7-,19-12-
• InChIKey: PAMAKLPZJWZPQS-QCMRAXSASA-N
• XLogP: 15.79
• TPSA: 199.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1150.24
LogP ≤ 5	15.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate (CID 145055032) is 2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate.

What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate is CC1(C)c2cc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2C)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

The InChIKey is PAMAKLPZJWZPQS-QCMRAXSASA-N. The full InChI is InChI=1S/C44H32N4O4.C14H11F3N3S.CNS.Ru/c1-44(2)36-21-27(13-15-34(36)35-16-14-33(26-37(35)44)48(31-9-5-3-6-10-31)32-11-7-4-8-12-32)28-17-19-45-38(22-28)40-24-30(43(51)52)25-41(47-40)39-23-29(42(49)50)18-20-46-39;1-8-3-5-21-13(8)9-2-4-20-11(6-9)10(18)7-12(19)14(15,16)17;2-1-3;/h3-26H,1-2H3,(H,49,50)(H,51,52);2-7,18-19H,1H3;;/q;2*-1;+2/b;10-7-,19-12-;;.

What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate has a molecular weight of 1150.24 g/mol, XLogP of 15.79, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 145055032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).