2-(4-carboxy-2-pyridinyl)-6-[4-(9,9-dimethyl-10-phenylacridin-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate

C54H43F3N8O4RuS2 — CID 145055051

About 2-(4-carboxy-2-pyridinyl)-6-[4-(9,9-dimethyl-10-phenylacridin-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate

2-(4-carboxy-2-pyridinyl)-6-[4-(9,9-dimethyl-10-phenylacridin-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate (PubChem CID 145055051) has the molecular formula C54H43F3N8O4RuS2 and a molecular weight of 1090.19 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-(9,9-dimethyl-10-phenylacridin-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-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-10-phenylacridin-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
• PubChem CID: 145055051
• Molecular Formula: C54H43F3N8O4RuS2
• Molecular Weight: 1090.19 g/mol
• Exact Mass: 1090.18
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)-6-[4-(9,9-dimethyl-10-phenylacridin-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
• SMILES: CC1(C)c2ccccc2N(c2ccccc2)c2ccc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)cc21.CNC(/C=C(\[NH-])c1cc(-c2sccc2C)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C38H28N4O4.C15H15F3N3S.CNS.Ru/c1-38(2)28-10-6-7-11-34(28)42(27-8-4-3-5-9-27)35-13-12-23(18-29(35)38)24-14-16-39-30(19-24)32-21-26(37(45)46)22-33(41-32)31-20-25(36(43)44)15-17-40-31;1-9-4-6-22-14(9)10-3-5-21-12(7-10)11(19)8-13(20-2)15(16,17)18;2-1-3;/h3-22H,1-2H3,(H,43,44)(H,45,46);3-8,13,19-20H,1-2H3;;/q;2*-1;+2/b;11-8-
• InChIKey: ZADRWCOVJFCJPF-DBDBYIDCSA-N
• XLogP: 13.70
• TPSA: 187.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1090.19
LogP ≤ 5	13.70
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-10-phenylacridin-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-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-10-phenylacridin-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate (CID 145055051) is 2-(4-carboxy-2-pyridinyl)-6-[4-(9,9-dimethyl-10-phenylacridin-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-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-10-phenylacridin-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-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-10-phenylacridin-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate is CC1(C)c2ccccc2N(c2ccccc2)c2ccc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)cc21.CNC(/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-10-phenylacridin-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

The InChIKey is ZADRWCOVJFCJPF-DBDBYIDCSA-N. The full InChI is InChI=1S/C38H28N4O4.C15H15F3N3S.CNS.Ru/c1-38(2)28-10-6-7-11-34(28)42(27-8-4-3-5-9-27)35-13-12-23(18-29(35)38)24-14-16-39-30(19-24)32-21-26(37(45)46)22-33(41-32)31-20-25(36(43)44)15-17-40-31;1-9-4-6-22-14(9)10-3-5-21-12(7-10)11(19)8-13(20-2)15(16,17)18;2-1-3;/h3-22H,1-2H3,(H,43,44)(H,45,46);3-8,13,19-20H,1-2H3;;/q;2*-1;+2/b;11-8-;;.

What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-(9,9-dimethyl-10-phenylacridin-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate?

2-(4-carboxy-2-pyridinyl)-6-[4-(9,9-dimethyl-10-phenylacridin-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate has a molecular weight of 1090.19 g/mol, XLogP of 13.70, 10 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-10-phenylacridin-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 145055051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).