[(1Z,2Z,4E)-2-azanidyl-4-(3-octylthiophen-2-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(E)-3-carboxy-1-[4-carboxy-6-[5-(dipropylamino)-2-pyridinyl]-2-pyridinyl]pent-3-enyl]azanide;ruthenium(4+);isothiocyanate

C45H57F3N8O4RuS2 — CID 145055241

IUPAC[(1Z,2Z,4E)-2-azanidyl-4-(3-octylthiophen-2-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(E)-3-carboxy-1-[4-carboxy-6-[5-(dipropylamino)-2-pyridinyl]-2-pyridinyl]pent-3-enyl]azanide;ruthenium(4+);isothiocyanate
SMILESC/C=C(\CC([NH-])c1cc(C(=O)O)cc(-c2ccc(N(CCC)CCC)cn2)n1)C(=O)O.[H]/N=C(/C=C([NH-])/C([NH-])=C/C(=C\C)c1sccc1CCCCCCCC)C(F)(F)F.[N-]=C=S.[Ru+4]
InChIInChI=1S/C23H29N4O4.C21H28F3N3S.CNS.Ru/c1-4-9-27(10-5-2)17-7-8-19(25-14-17)21-13-16(23(30)31)12-20(26-21)18(24)11-15(6-3)22(28)29;1-3-5-6-7-8-9-10-16-11-12-28-20(16)15(4-2)13-17(25)18(26)14-19(27)21(22,23)24;2-1-3;/h6-8,12-14,18,24H,4-5,9-11H2,1-3H3,(H,28,29)(H,30,31);4,11-14,25-27H,3,5-10H2,1-2H3;;/q-1;-2;-1;+4/b15-6+;15-4+,17-13-,18-14-,27-19-;;
InChIKeyHIDSBKDYGFWEJS-OSHYLOGNSA-N
MW996.20 g/mol
LogP14.15
Rot. Bonds22

About [(1Z,2Z,4E)-2-azanidyl-4-(3-octylthiophen-2-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(E)-3-carboxy-1-[4-carboxy-6-[5-(dipropylamino)-2-pyridinyl]-2-pyridinyl]pent-3-enyl]azanide;ruthenium(4+);isothiocyanate

[(1Z,2Z,4E)-2-azanidyl-4-(3-octylthiophen-2-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(E)-3-carboxy-1-[4-carboxy-6-[5-(dipropylamino)-2-pyridinyl]-2-pyridinyl]pent-3-enyl]azanide;ruthenium(4+);isothiocyanate (PubChem CID 145055241) has the molecular formula C45H57F3N8O4RuS2 and a molecular weight of 996.20 g/mol. Its IUPAC name is [(1Z,2Z,4E)-2-azanidyl-4-(3-octylthiophen-2-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(E)-3-carboxy-1-[4-carboxy-6-[5-(dipropylamino)-2-pyridinyl]-2-pyridinyl]pent-3-enyl]azanide;ruthenium(4+);isothiocyanate.

Molecular Properties

Compound Name[(1Z,2Z,4E)-2-azanidyl-4-(3-octylthiophen-2-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(E)-3-carboxy-1-[4-carboxy-6-[5-(dipropylamino)-2-pyridinyl]-2-pyridinyl]pent-3-enyl]azanide;ruthenium(4+);isothiocyanate
PubChem CID145055241
Molecular FormulaC45H57F3N8O4RuS2
Molecular Weight996.20 g/mol
Exact Mass996.29
IUPAC Name[(1Z,2Z,4E)-2-azanidyl-4-(3-octylthiophen-2-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(E)-3-carboxy-1-[4-carboxy-6-[5-(dipropylamino)-2-pyridinyl]-2-pyridinyl]pent-3-enyl]azanide;ruthenium(4+);isothiocyanate
SMILESC/C=C(\CC([NH-])c1cc(C(=O)O)cc(-c2ccc(N(CCC)CCC)cn2)n1)C(=O)O.[H]/N=C(/C=C([NH-])/C([NH-])=C/C(=C\C)c1sccc1CCCCCCCC)C(F)(F)F.[N-]=C=S.[Ru+4]
InChIInChI=1S/C23H29N4O4.C21H28F3N3S.CNS.Ru/c1-4-9-27(10-5-2)17-7-8-19(25-14-17)21-13-16(23(30)31)12-20(26-21)18(24)11-15(6-3)22(28)29;1-3-5-6-7-8-9-10-16-11-12-28-20(16)15(4-2)13-17(25)18(26)14-19(27)21(22,23)24;2-1-3;/h6-8,12-14,18,24H,4-5,9-11H2,1-3H3,(H,28,29)(H,30,31);4,11-14,25-27H,3,5-10H2,1-2H3;;/q-1;-2;-1;+4/b15-6+;15-4+,17-13-,18-14-,27-19-;;
InChIKeyHIDSBKDYGFWEJS-OSHYLOGNSA-N
XLogP14.15
TPSA221.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.20
LogP ≤ 514.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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,2Z,4E)-2-azanidyl-4-(3-octylthiophen-2-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(E)-3-carboxy-1-[4-carboxy-6-[5-(dipropylamino)-2-pyridinyl]-2-pyridinyl]pent-3-enyl]azanide;ruthenium(4+);isothiocyanate with MolForge

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Related Compounds

Cis-bis(isothiocyanato)(2,2 inverted exclamation marka-bipyridyl-4,4 inverted exclamation marka-dicarboxylato)(4,4 inverted exclamation marka-bis(5-hexylthiophen-2-yl)-2,2 inverted exclamation marka-bipyridyl)ruthenium(II)
CID 58489256
Cis-Bis(isothiocyanato)(2,2'-bipyridyl-4,4'-dicarboxylato)(4,4'-bis(5-(hexylthio)thiophen-2-yl)-2,2'-bipyridyl)ruthenium(II)
CID 155896514
(9aS)-5-oxo-4-[5-[(pyridine-3-carbonylamino)methyl]thiophen-2-yl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid
CID 69744323
(2E,4E)-5-(5-hept-1-ynylthiophen-2-yl)-N-[1-[3-(trifluoromethyl)pyrazol-1-id-5-yl]ethenyl]penta-2,4-dien-1-imine;2-[6-[1-(prop-2-enylideneamino)ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648722
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[5-(trifluoromethyl)-1,5-dihydropyrazol-2-id-3-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648750
4-(3-Pentadecylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140655774
4-(3-Hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140655795
5-(3-Pentadecylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140655804
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hept-1-ynylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 144724030
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hept-1-ynylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate
CID 144724042
2,6-bis(4-carboxy-2-pyridinyl)-2H-pyridin-1-ide-4-carboxylic acid;ruthenium(3+);[(Z)-4,4,4-trifluoro-3-(methylamino)-1-[5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
CID 144731172
[(Z)-3-amino-4,4,4-trifluoro-1-[4-(3-methylthiophen-2-yl)-2H-pyridin-1-id-6-yl]but-1-enyl]azanide;ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)-6-[4-[(E)-2-naphthalen-2-ylethenyl]-2-pyridinyl]-2H-pyridin-1-ide-4-carboxylate;ruthenium(4+);thiocyanate
CID 144975736

Frequently Asked Questions

What is the IUPAC name of [(1Z,2Z,4E)-2-azanidyl-4-(3-octylthiophen-2-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(E)-3-carboxy-1-[4-carboxy-6-[5-(dipropylamino)-2-pyridinyl]-2-pyridinyl]pent-3-enyl]azanide;ruthenium(4+);isothiocyanate?
The IUPAC name of [(1Z,2Z,4E)-2-azanidyl-4-(3-octylthiophen-2-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(E)-3-carboxy-1-[4-carboxy-6-[5-(dipropylamino)-2-pyridinyl]-2-pyridinyl]pent-3-enyl]azanide;ruthenium(4+);isothiocyanate (CID 145055241) is [(1Z,2Z,4E)-2-azanidyl-4-(3-octylthiophen-2-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(E)-3-carboxy-1-[4-carboxy-6-[5-(dipropylamino)-2-pyridinyl]-2-pyridinyl]pent-3-enyl]azanide;ruthenium(4+);isothiocyanate.
What is the SMILES notation for [(1Z,2Z,4E)-2-azanidyl-4-(3-octylthiophen-2-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(E)-3-carboxy-1-[4-carboxy-6-[5-(dipropylamino)-2-pyridinyl]-2-pyridinyl]pent-3-enyl]azanide;ruthenium(4+);isothiocyanate?
The canonical SMILES for [(1Z,2Z,4E)-2-azanidyl-4-(3-octylthiophen-2-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(E)-3-carboxy-1-[4-carboxy-6-[5-(dipropylamino)-2-pyridinyl]-2-pyridinyl]pent-3-enyl]azanide;ruthenium(4+);isothiocyanate is C/C=C(\CC([NH-])c1cc(C(=O)O)cc(-c2ccc(N(CCC)CCC)cn2)n1)C(=O)O.[H]/N=C(/C=C([NH-])/C([NH-])=C/C(=C\C)c1sccc1CCCCCCCC)C(F)(F)F.[N-]=C=S.[Ru+4].
What is the InChIKey of [(1Z,2Z,4E)-2-azanidyl-4-(3-octylthiophen-2-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(E)-3-carboxy-1-[4-carboxy-6-[5-(dipropylamino)-2-pyridinyl]-2-pyridinyl]pent-3-enyl]azanide;ruthenium(4+);isothiocyanate?
The InChIKey is HIDSBKDYGFWEJS-OSHYLOGNSA-N. The full InChI is InChI=1S/C23H29N4O4.C21H28F3N3S.CNS.Ru/c1-4-9-27(10-5-2)17-7-8-19(25-14-17)21-13-16(23(30)31)12-20(26-21)18(24)11-15(6-3)22(28)29;1-3-5-6-7-8-9-10-16-11-12-28-20(16)15(4-2)13-17(25)18(26)14-19(27)21(22,23)24;2-1-3;/h6-8,12-14,18,24H,4-5,9-11H2,1-3H3,(H,28,29)(H,30,31);4,11-14,25-27H,3,5-10H2,1-2H3;;/q-1;-2;-1;+4/b15-6+;15-4+,17-13-,18-14-,27-19-;;.
What are the key properties of [(1Z,2Z,4E)-2-azanidyl-4-(3-octylthiophen-2-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(E)-3-carboxy-1-[4-carboxy-6-[5-(dipropylamino)-2-pyridinyl]-2-pyridinyl]pent-3-enyl]azanide;ruthenium(4+);isothiocyanate?
[(1Z,2Z,4E)-2-azanidyl-4-(3-octylthiophen-2-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(E)-3-carboxy-1-[4-carboxy-6-[5-(dipropylamino)-2-pyridinyl]-2-pyridinyl]pent-3-enyl]azanide;ruthenium(4+);isothiocyanate has a molecular weight of 996.20 g/mol, XLogP of 14.15, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,2Z,4E)-2-azanidyl-4-(3-octylthiophen-2-yl)-1-(3,3,3-trifluoro-2-iminopropylidene)hexa-2,4-dienyl]azanide;[(E)-3-carboxy-1-[4-carboxy-6-[5-(dipropylamino)-2-pyridinyl]-2-pyridinyl]pent-3-enyl]azanide;ruthenium(4+);isothiocyanate is sourced from PubChem (CID 145055241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).