[(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

C53H51F3N7O4RuS3 — CID 144994606

IUPAC[(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
SMILESC/C=C(\C=C(/[NH-])C1=CC(C(=O)O)=CC(c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)ccn2)[N-]1)C(=O)O.C/C=C(\C=C(/[NH-])C1CC(C(F)(F)F)[N-]1)c1sccc1CCCCCC.[N-]=C=S.[Ru+5]
InChIInChI=1S/C33H26N4O4S.C19H25F3N2S.CNS.Ru/c1-2-21(32(38)39)17-26(34)27-19-23(33(40)41)20-29(36-27)28-18-22(15-16-35-28)30-13-14-31(42-30)37(24-9-5-3-6-10-24)25-11-7-4-8-12-25;1-3-5-6-7-8-14-9-10-25-18(14)13(4-2)11-15(23)16-12-17(24-16)19(20,21)22;2-1-3;/h2-20,29,34H,1H3,(H,38,39)(H,40,41);4,9-11,16-17,23H,3,5-8,12H2,1-2H3;;/q2*-2;-1;+5/b21-2+,26-17-;13-4+,15-11-;;
InChIKeyYVOQQNJTOQRRGZ-YJMUXKAESA-N
MW1104.30 g/mol
LogP16.51
Rot. Bonds17

About [(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

[(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 (PubChem CID 144994606) has the molecular formula C53H51F3N7O4RuS3 and a molecular weight of 1104.30 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID144994606
Molecular FormulaC53H51F3N7O4RuS3
Molecular Weight1104.30 g/mol
Exact Mass1104.22
IUPAC Name[(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
SMILESC/C=C(\C=C(/[NH-])C1=CC(C(=O)O)=CC(c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)ccn2)[N-]1)C(=O)O.C/C=C(\C=C(/[NH-])C1CC(C(F)(F)F)[N-]1)c1sccc1CCCCCC.[N-]=C=S.[Ru+5]
InChIInChI=1S/C33H26N4O4S.C19H25F3N2S.CNS.Ru/c1-2-21(32(38)39)17-26(34)27-19-23(33(40)41)20-29(36-27)28-18-22(15-16-35-28)30-13-14-31(42-30)37(24-9-5-3-6-10-24)25-11-7-4-8-12-25;1-3-5-6-7-8-14-9-10-25-18(14)13(4-2)11-15(23)16-12-17(24-16)19(20,21)22;2-1-3;/h2-20,29,34H,1H3,(H,38,39)(H,40,41);4,9-11,16-17,23H,3,5-8,12H2,1-2H3;;/q2*-2;-1;+5/b21-2+,26-17-;13-4+,15-11-;;
InChIKeyYVOQQNJTOQRRGZ-YJMUXKAESA-N
XLogP16.51
TPSA188.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001104.30
LogP ≤ 516.51
H-Bond Donors ≤ 52
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)-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 with MolForge

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Launch Full Analysis

Related Compounds

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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C(\C=C(/[NH-])C1=CC(C(=O)O)=CC(c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)ccn2)[N-]1)C(=O)O.C/C=C(\C=C(/[NH-])C1CC(C(F)(F)F)[N-]1)c1sccc1CCCCCC.[N-]=C=S.[Ru+5].
What is the InChIKey of [(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?
The InChIKey is YVOQQNJTOQRRGZ-YJMUXKAESA-N. The full InChI is InChI=1S/C33H26N4O4S.C19H25F3N2S.CNS.Ru/c1-2-21(32(38)39)17-26(34)27-19-23(33(40)41)20-29(36-27)28-18-22(15-16-35-28)30-13-14-31(42-30)37(24-9-5-3-6-10-24)25-11-7-4-8-12-25;1-3-5-6-7-8-14-9-10-25-18(14)13(4-2)11-15(23)16-12-17(24-16)19(20,21)22;2-1-3;/h2-20,29,34H,1H3,(H,38,39)(H,40,41);4,9-11,16-17,23H,3,5-8,12H2,1-2H3;;/q2*-2;-1;+5/b21-2+,26-17-;13-4+,15-11-;;.
What are the key properties of [(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?
[(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 has a molecular weight of 1104.30 g/mol, XLogP of 16.51, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 144994606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).