[(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-[4-[(Z)-1-(N-phenylanilino)oxyprop-1-enyl]-2-pyridinyl]-2,3-dihydropyridin-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate

C62H58F3N9O5RuS — CID 145054977

About [(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-[4-[(Z)-1-(N-phenylanilino)oxyprop-1-enyl]-2-pyridinyl]-2,3-dihydropyridin-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate

[(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-[4-[(Z)-1-(N-phenylanilino)oxyprop-1-enyl]-2-pyridinyl]-2,3-dihydropyridin-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (PubChem CID 145054977) has the molecular formula C62H58F3N9O5RuS and a molecular weight of 1199.33 g/mol. Its IUPAC name is [(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-[4-[(Z)-1-(N-phenylanilino)oxyprop-1-enyl]-2-pyridinyl]-2,3-dihydropyridin-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: [(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-[4-[(Z)-1-(N-phenylanilino)oxyprop-1-enyl]-2-pyridinyl]-2,3-dihydropyridin-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
• PubChem CID: 145054977
• Molecular Formula: C62H58F3N9O5RuS
• Molecular Weight: 1199.33 g/mol
• Exact Mass: 1199.33
• IUPAC Name: [(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-[4-[(Z)-1-(N-phenylanilino)oxyprop-1-enyl]-2-pyridinyl]-2,3-dihydropyridin-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
• SMILES: C/C=C(\ON(c1ccccc1)c1ccccc1)c1ccnc(C2=NC(c3cc(C(=O)O)ccn3)CC(C(=O)O)=C2)c1.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C32H26N4O5.C29H32F3N4.CNS.Ru/c1-2-30(41-36(24-9-5-3-6-10-24)25-11-7-4-8-12-25)21-13-15-33-26(17-21)28-19-23(32(39)40)20-29(35-28)27-18-22(31(37)38)14-16-34-27;1-27(2,3)19-7-11-21(12-8-19)36(22-13-9-20(10-14-22)28(4,5)6)23-15-16-35-25(17-23)24(33)18-26(34)29(30,31)32;2-1-3;/h2-19,29H,20H2,1H3,(H,37,38)(H,39,40);7-18,33-34H,1-6H3;;/q;2*-1;+2/b30-2-;24-18-,34-26-
• InChIKey: GDMFFEUJNPCGTM-OUOJGYSHSA-N
• XLogP: 16.03
• TPSA: 211.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.33
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-[4-[(Z)-1-(N-phenylanilino)oxyprop-1-enyl]-2-pyridinyl]-2,3-dihydropyridin-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The IUPAC name of [(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-[4-[(Z)-1-(N-phenylanilino)oxyprop-1-enyl]-2-pyridinyl]-2,3-dihydropyridin-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (CID 145054977) is [(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-[4-[(Z)-1-(N-phenylanilino)oxyprop-1-enyl]-2-pyridinyl]-2,3-dihydropyridin-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.

What is the SMILES notation for [(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-[4-[(Z)-1-(N-phenylanilino)oxyprop-1-enyl]-2-pyridinyl]-2,3-dihydropyridin-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The canonical SMILES for [(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-[4-[(Z)-1-(N-phenylanilino)oxyprop-1-enyl]-2-pyridinyl]-2,3-dihydropyridin-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is C/C=C(\ON(c1ccccc1)c1ccccc1)c1ccnc(C2=NC(c3cc(C(=O)O)ccn3)CC(C(=O)O)=C2)c1.[H]/N=C(/C=C(\[NH-])c1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of [(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-[4-[(Z)-1-(N-phenylanilino)oxyprop-1-enyl]-2-pyridinyl]-2,3-dihydropyridin-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

The InChIKey is GDMFFEUJNPCGTM-OUOJGYSHSA-N. The full InChI is InChI=1S/C32H26N4O5.C29H32F3N4.CNS.Ru/c1-2-30(41-36(24-9-5-3-6-10-24)25-11-7-4-8-12-25)21-13-15-33-26(17-21)28-19-23(32(39)40)20-29(35-28)27-18-22(31(37)38)14-16-34-27;1-27(2,3)19-7-11-21(12-8-19)36(22-13-9-20(10-14-22)28(4,5)6)23-15-16-35-25(17-23)24(33)18-26(34)29(30,31)32;2-1-3;/h2-19,29H,20H2,1H3,(H,37,38)(H,39,40);7-18,33-34H,1-6H3;;/q;2*-1;+2/b30-2-;24-18-,34-26-;;.

What are the key properties of [(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-[4-[(Z)-1-(N-phenylanilino)oxyprop-1-enyl]-2-pyridinyl]-2,3-dihydropyridin-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?

[(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-[4-[(Z)-1-(N-phenylanilino)oxyprop-1-enyl]-2-pyridinyl]-2,3-dihydropyridin-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate has a molecular weight of 1199.33 g/mol, XLogP of 16.03, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-[4-[(Z)-1-(N-phenylanilino)oxyprop-1-enyl]-2-pyridinyl]-2,3-dihydropyridin-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 145054977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).