2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

C64H56F3N8O4RuS2- — CID 145055022

About 2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 145055022) has the molecular formula C64H56F3N8O4RuS2- and a molecular weight of 1223.40 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
• PubChem CID: 145055022
• Molecular Formula: C64H56F3N8O4RuS2-
• Molecular Weight: 1223.40 g/mol
• Exact Mass: 1223.29
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
• SMILES: CC1(C)c2cc(C3=CC(c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)[N-]C=C3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.[H]/N=C(/C=C(\[NH-])c1cc(C2=C(CCCCCC)CCS2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C44H33N4O4.C19H23F3N3S.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;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;2-1-3;/h3-26,38H,1-2H3,(H,49,50)(H,51,52);7,9,11-12,23-24H,2-6,8,10H2,1H3;;/q3*-1;+2/b;15-12-,24-17-
• InChIKey: ABTHDDJXKOATHN-NQAHWAGXSA-N
• XLogP: 17.87
• TPSA: 200.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1223.40
LogP ≤ 5	17.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-7-(N-phenylanilino)fluoren-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (CID 145055022) is 2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-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-7-(N-phenylanilino)fluoren-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is CC1(C)c2cc(C3=CC(c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)[N-]C=C3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.[H]/N=C(/C=C(\[NH-])c1cc(C2=C(CCCCCC)CCS2)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]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The InChIKey is ABTHDDJXKOATHN-NQAHWAGXSA-N. The full InChI is InChI=1S/C44H33N4O4.C19H23F3N3S.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;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;2-1-3;/h3-26,38H,1-2H3,(H,49,50)(H,51,52);7,9,11-12,23-24H,2-6,8,10H2,1H3;;/q3*-1;+2/b;15-12-,24-17-;;.

What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?

2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate has a molecular weight of 1223.40 g/mol, XLogP of 17.87, 16 rotatable bonds, 3 hydrogen bond donors, and 9 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]-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(4-hexyl-2,3-dihydrothiophen-5-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 145055022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).