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-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

C58H49F3N8O4RuS2 — CID 145054986

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-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-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-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 145054986) has the molecular formula C58H49F3N8O4RuS2 and a molecular weight of 1144.28 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-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-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-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
• PubChem CID: 145054986
• Molecular Formula: C58H49F3N8O4RuS2
• Molecular Weight: 1144.28 g/mol
• Exact Mass: 1144.23
• 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-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
• SMILES: CC1(C)c2ccccc2N(c2ccccc2)c2ccc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)cc21.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C38H28N4O4.C19H21F3N3S.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;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;2-1-3;/h3-22H,1-2H3,(H,43,44)(H,45,46);7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b;15-12-,24-17-
• InChIKey: WCFMTNDWAJTIBN-NQAHWAGXSA-N
• XLogP: 15.94
• TPSA: 199.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1144.28
LogP ≤ 5	15.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-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-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (CID 145054986) 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-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-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-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-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-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is CC1(C)c2ccccc2N(c2ccccc2)c2ccc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)cc21.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)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-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The InChIKey is WCFMTNDWAJTIBN-NQAHWAGXSA-N. The full InChI is InChI=1S/C38H28N4O4.C19H21F3N3S.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;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;2-1-3;/h3-22H,1-2H3,(H,43,44)(H,45,46);7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b;15-12-,24-17-;;.

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-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-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-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate has a molecular weight of 1144.28 g/mol, XLogP of 15.94, 14 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-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 145054986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).