[(1Z,3E)-1-[(Z)-3-amino-1-azanidyl-4,4,4-trifluorobut-1-enyl]-3-(3-hexylthiophen-2-yl)penta-1,3-dienyl]azanide;[(1Z,3E)-1-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4-carboxy-2H-pyridin-1-id-6-yl]-3-carboxypenta-1,3-dienyl]azanide;ruthenium(5+);isothiocyanate

C57H66F3N8O4RuS2 — CID 145055248

IUPAC[(1Z,3E)-1-[(Z)-3-amino-1-azanidyl-4,4,4-trifluorobut-1-enyl]-3-(3-hexylthiophen-2-yl)penta-1,3-dienyl]azanide;[(1Z,3E)-1-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4-carboxy-2H-pyridin-1-id-6-yl]-3-carboxypenta-1,3-dienyl]azanide;ruthenium(5+);isothiocyanate
SMILESC/C=C(\C=C(/[NH-])C1=CC(C(=O)O)=CC(c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccn2)[N-]1)C(=O)O.C/C=C(\C=C([NH-])\C([NH-])=C\C(N)C(F)(F)F)c1sccc1CCCCCC.[N-]=C=S.[Ru+5]
InChIInChI=1S/C37H40N4O4.C19H26F3N3S.CNS.Ru/c1-8-23(34(42)43)19-30(38)31-20-24(35(44)45)21-33(40-31)32-22-29(17-18-39-32)41(27-13-9-25(10-14-27)36(2,3)4)28-15-11-26(12-16-28)37(5,6)7;1-3-5-6-7-8-14-9-10-26-18(14)13(4-2)11-15(23)16(24)12-17(25)19(20,21)22;2-1-3;/h8-22,33,38H,1-7H3,(H,42,43)(H,44,45);4,9-12,17,23-24H,3,5-8,25H2,1-2H3;;/q2*-2;-1;+5/b23-8+,30-19-;13-4+,15-11-,16-12-;;
InChIKeyHAFGPCYLQXFUMA-PDWDGJNQSA-N
MW1149.40 g/mol
LogP17.13
Rot. Bonds17

About [(1Z,3E)-1-[(Z)-3-amino-1-azanidyl-4,4,4-trifluorobut-1-enyl]-3-(3-hexylthiophen-2-yl)penta-1,3-dienyl]azanide;[(1Z,3E)-1-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4-carboxy-2H-pyridin-1-id-6-yl]-3-carboxypenta-1,3-dienyl]azanide;ruthenium(5+);isothiocyanate

[(1Z,3E)-1-[(Z)-3-amino-1-azanidyl-4,4,4-trifluorobut-1-enyl]-3-(3-hexylthiophen-2-yl)penta-1,3-dienyl]azanide;[(1Z,3E)-1-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4-carboxy-2H-pyridin-1-id-6-yl]-3-carboxypenta-1,3-dienyl]azanide;ruthenium(5+);isothiocyanate (PubChem CID 145055248) has the molecular formula C57H66F3N8O4RuS2 and a molecular weight of 1149.40 g/mol. Its IUPAC name is [(1Z,3E)-1-[(Z)-3-amino-1-azanidyl-4,4,4-trifluorobut-1-enyl]-3-(3-hexylthiophen-2-yl)penta-1,3-dienyl]azanide;[(1Z,3E)-1-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4-carboxy-2H-pyridin-1-id-6-yl]-3-carboxypenta-1,3-dienyl]azanide;ruthenium(5+);isothiocyanate.

Molecular Properties

Compound Name[(1Z,3E)-1-[(Z)-3-amino-1-azanidyl-4,4,4-trifluorobut-1-enyl]-3-(3-hexylthiophen-2-yl)penta-1,3-dienyl]azanide;[(1Z,3E)-1-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4-carboxy-2H-pyridin-1-id-6-yl]-3-carboxypenta-1,3-dienyl]azanide;ruthenium(5+);isothiocyanate
PubChem CID145055248
Molecular FormulaC57H66F3N8O4RuS2
Molecular Weight1149.40 g/mol
Exact Mass1149.36
IUPAC Name[(1Z,3E)-1-[(Z)-3-amino-1-azanidyl-4,4,4-trifluorobut-1-enyl]-3-(3-hexylthiophen-2-yl)penta-1,3-dienyl]azanide;[(1Z,3E)-1-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4-carboxy-2H-pyridin-1-id-6-yl]-3-carboxypenta-1,3-dienyl]azanide;ruthenium(5+);isothiocyanate
SMILESC/C=C(\C=C(/[NH-])C1=CC(C(=O)O)=CC(c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccn2)[N-]1)C(=O)O.C/C=C(\C=C([NH-])\C([NH-])=C\C(N)C(F)(F)F)c1sccc1CCCCCC.[N-]=C=S.[Ru+5]
InChIInChI=1S/C37H40N4O4.C19H26F3N3S.CNS.Ru/c1-8-23(34(42)43)19-30(38)31-20-24(35(44)45)21-33(40-31)32-22-29(17-18-39-32)41(27-13-9-25(10-14-27)36(2,3)4)28-15-11-26(12-16-28)37(5,6)7;1-3-5-6-7-8-14-9-10-26-18(14)13(4-2)11-15(23)16(24)12-17(25)19(20,21)22;2-1-3;/h8-22,33,38H,1-7H3,(H,42,43)(H,44,45);4,9-12,17,23-24H,3,5-8,25H2,1-2H3;;/q2*-2;-1;+5/b23-8+,30-19-;13-4+,15-11-,16-12-;;
InChIKeyHAFGPCYLQXFUMA-PDWDGJNQSA-N
XLogP17.13
TPSA224.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.40
LogP ≤ 517.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(1Z,3E)-1-[(Z)-3-amino-1-azanidyl-4,4,4-trifluorobut-1-enyl]-3-(3-hexylthiophen-2-yl)penta-1,3-dienyl]azanide;[(1Z,3E)-1-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4-carboxy-2H-pyridin-1-id-6-yl]-3-carboxypenta-1,3-dienyl]azanide;ruthenium(5+);isothiocyanate with MolForge

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Related Compounds

[(1Z,3E)-3-carboxy-1-[4-carboxy-2-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-2H-pyridin-1-id-6-yl]penta-1,3-dienyl]azanide;[(1Z,3E)-3-(3-hexylthiophen-2-yl)-1-[4-(trifluoromethyl)-azanidacyclobut-2-yl]penta-1,3-dienyl]azanide;ruthenium(5+);isothiocyanate
CID 144994606
[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)pyrrol-1-id-2-yl]but-1-enyl]azanide;[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[7,7-dimethyl-10-(N-phenylanilino)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-4-yl]-2H-pyridin-1-id-2-yl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(4+);isothiocyanate
CID 144994650
6-(4-carboxy-2H-pyridin-1-id-6-yl)-2-[4-(N-phenylanilino)-2-pyridinyl]-2H-pyridin-1-ide-4-carboxylic acid;4-(3-hexylthiophen-2-yl)-2-[4-(trifluoromethyl)-2,3-dihydropyrrol-1-id-2-yl]pyridine;ruthenium(4+);isothiocyanate
CID 145055228

Frequently Asked Questions

What is the IUPAC name of [(1Z,3E)-1-[(Z)-3-amino-1-azanidyl-4,4,4-trifluorobut-1-enyl]-3-(3-hexylthiophen-2-yl)penta-1,3-dienyl]azanide;[(1Z,3E)-1-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4-carboxy-2H-pyridin-1-id-6-yl]-3-carboxypenta-1,3-dienyl]azanide;ruthenium(5+);isothiocyanate?
The IUPAC name of [(1Z,3E)-1-[(Z)-3-amino-1-azanidyl-4,4,4-trifluorobut-1-enyl]-3-(3-hexylthiophen-2-yl)penta-1,3-dienyl]azanide;[(1Z,3E)-1-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4-carboxy-2H-pyridin-1-id-6-yl]-3-carboxypenta-1,3-dienyl]azanide;ruthenium(5+);isothiocyanate (CID 145055248) is [(1Z,3E)-1-[(Z)-3-amino-1-azanidyl-4,4,4-trifluorobut-1-enyl]-3-(3-hexylthiophen-2-yl)penta-1,3-dienyl]azanide;[(1Z,3E)-1-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4-carboxy-2H-pyridin-1-id-6-yl]-3-carboxypenta-1,3-dienyl]azanide;ruthenium(5+);isothiocyanate.
What is the SMILES notation for [(1Z,3E)-1-[(Z)-3-amino-1-azanidyl-4,4,4-trifluorobut-1-enyl]-3-(3-hexylthiophen-2-yl)penta-1,3-dienyl]azanide;[(1Z,3E)-1-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4-carboxy-2H-pyridin-1-id-6-yl]-3-carboxypenta-1,3-dienyl]azanide;ruthenium(5+);isothiocyanate?
The canonical SMILES for [(1Z,3E)-1-[(Z)-3-amino-1-azanidyl-4,4,4-trifluorobut-1-enyl]-3-(3-hexylthiophen-2-yl)penta-1,3-dienyl]azanide;[(1Z,3E)-1-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4-carboxy-2H-pyridin-1-id-6-yl]-3-carboxypenta-1,3-dienyl]azanide;ruthenium(5+);isothiocyanate is C/C=C(\C=C(/[NH-])C1=CC(C(=O)O)=CC(c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccn2)[N-]1)C(=O)O.C/C=C(\C=C([NH-])\C([NH-])=C\C(N)C(F)(F)F)c1sccc1CCCCCC.[N-]=C=S.[Ru+5].
What is the InChIKey of [(1Z,3E)-1-[(Z)-3-amino-1-azanidyl-4,4,4-trifluorobut-1-enyl]-3-(3-hexylthiophen-2-yl)penta-1,3-dienyl]azanide;[(1Z,3E)-1-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4-carboxy-2H-pyridin-1-id-6-yl]-3-carboxypenta-1,3-dienyl]azanide;ruthenium(5+);isothiocyanate?
The InChIKey is HAFGPCYLQXFUMA-PDWDGJNQSA-N. The full InChI is InChI=1S/C37H40N4O4.C19H26F3N3S.CNS.Ru/c1-8-23(34(42)43)19-30(38)31-20-24(35(44)45)21-33(40-31)32-22-29(17-18-39-32)41(27-13-9-25(10-14-27)36(2,3)4)28-15-11-26(12-16-28)37(5,6)7;1-3-5-6-7-8-14-9-10-26-18(14)13(4-2)11-15(23)16(24)12-17(25)19(20,21)22;2-1-3;/h8-22,33,38H,1-7H3,(H,42,43)(H,44,45);4,9-12,17,23-24H,3,5-8,25H2,1-2H3;;/q2*-2;-1;+5/b23-8+,30-19-;13-4+,15-11-,16-12-;;.
What are the key properties of [(1Z,3E)-1-[(Z)-3-amino-1-azanidyl-4,4,4-trifluorobut-1-enyl]-3-(3-hexylthiophen-2-yl)penta-1,3-dienyl]azanide;[(1Z,3E)-1-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4-carboxy-2H-pyridin-1-id-6-yl]-3-carboxypenta-1,3-dienyl]azanide;ruthenium(5+);isothiocyanate?
[(1Z,3E)-1-[(Z)-3-amino-1-azanidyl-4,4,4-trifluorobut-1-enyl]-3-(3-hexylthiophen-2-yl)penta-1,3-dienyl]azanide;[(1Z,3E)-1-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4-carboxy-2H-pyridin-1-id-6-yl]-3-carboxypenta-1,3-dienyl]azanide;ruthenium(5+);isothiocyanate has a molecular weight of 1149.40 g/mol, XLogP of 17.13, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3E)-1-[(Z)-3-amino-1-azanidyl-4,4,4-trifluorobut-1-enyl]-3-(3-hexylthiophen-2-yl)penta-1,3-dienyl]azanide;[(1Z,3E)-1-[2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-pyridinyl]-4-carboxy-2H-pyridin-1-id-6-yl]-3-carboxypenta-1,3-dienyl]azanide;ruthenium(5+);isothiocyanate is sourced from PubChem (CID 145055248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).