[(2E,4Z,6Z)-6-azanidyl-3-(3,5-dihexylthiophen-2-yl)-9,9,9-trifluoro-8-iminonona-2,4,6-trien-5-yl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate

C69H64F3N7O4RuS2 — CID 144975779

IUPAC[(2E,4Z,6Z)-6-azanidyl-3-(3,5-dihexylthiophen-2-yl)-9,9,9-trifluoro-8-iminonona-2,4,6-trien-5-yl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate
SMILESCc1cccc(C)c1-c1ccc2ccc3c(C#Cc4ccnc(-c5cc(C(=O)O)cc(C6=CC(C(=O)O)=CC[N-]6)n5)c4)ccc4ccc1c2c43.[H]/N=C(/C=C([NH-])/C([NH-])=C/C(=C\C)c1sc(CCCCCC)cc1CCCCCC)C(F)(F)F.[N-]=C=S.[Ru+4]
InChIInChI=1S/C43H28N3O4.C25H36F3N3S.CNS.Ru/c1-24-4-3-5-25(2)39(24)33-14-11-29-10-13-32-27(8-9-28-12-15-34(33)41(29)40(28)32)7-6-26-16-18-44-35(20-26)37-22-31(43(49)50)23-38(46-37)36-21-30(42(47)48)17-19-45-36;1-4-7-9-11-13-19-15-20(14-12-10-8-5-2)32-24(19)18(6-3)16-21(29)22(30)17-23(31)25(26,27)28;2-1-3;/h3-5,8-18,20-23H,19H2,1-2H3,(H,47,48)(H,49,50);6,15-17,29-31H,4-5,7-14H2,1-3H3;;/q-1;-2;-1;+4/b;18-6+,21-16-,22-17-,31-23-;;
InChIKeyCYRBFIUUZCAXCS-QEJWWAKSSA-N
MW1277.51 g/mol
LogP19.67
Rot. Bonds19

About [(2E,4Z,6Z)-6-azanidyl-3-(3,5-dihexylthiophen-2-yl)-9,9,9-trifluoro-8-iminonona-2,4,6-trien-5-yl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate

[(2E,4Z,6Z)-6-azanidyl-3-(3,5-dihexylthiophen-2-yl)-9,9,9-trifluoro-8-iminonona-2,4,6-trien-5-yl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate (PubChem CID 144975779) has the molecular formula C69H64F3N7O4RuS2 and a molecular weight of 1277.51 g/mol. Its IUPAC name is [(2E,4Z,6Z)-6-azanidyl-3-(3,5-dihexylthiophen-2-yl)-9,9,9-trifluoro-8-iminonona-2,4,6-trien-5-yl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate.

Molecular Properties

Compound Name[(2E,4Z,6Z)-6-azanidyl-3-(3,5-dihexylthiophen-2-yl)-9,9,9-trifluoro-8-iminonona-2,4,6-trien-5-yl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate
PubChem CID144975779
Molecular FormulaC69H64F3N7O4RuS2
Molecular Weight1277.51 g/mol
Exact Mass1277.35
IUPAC Name[(2E,4Z,6Z)-6-azanidyl-3-(3,5-dihexylthiophen-2-yl)-9,9,9-trifluoro-8-iminonona-2,4,6-trien-5-yl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate
SMILESCc1cccc(C)c1-c1ccc2ccc3c(C#Cc4ccnc(-c5cc(C(=O)O)cc(C6=CC(C(=O)O)=CC[N-]6)n5)c4)ccc4ccc1c2c43.[H]/N=C(/C=C([NH-])/C([NH-])=C/C(=C\C)c1sc(CCCCCC)cc1CCCCCC)C(F)(F)F.[N-]=C=S.[Ru+4]
InChIInChI=1S/C43H28N3O4.C25H36F3N3S.CNS.Ru/c1-24-4-3-5-25(2)39(24)33-14-11-29-10-13-32-27(8-9-28-12-15-34(33)41(29)40(28)32)7-6-26-16-18-44-35(20-26)37-22-31(43(49)50)23-38(46-37)36-21-30(42(47)48)17-19-45-36;1-4-7-9-11-13-19-15-20(14-12-10-8-5-2)32-24(19)18(6-3)16-21(29)22(30)17-23(31)25(26,27)28;2-1-3;/h3-5,8-18,20-23H,19H2,1-2H3,(H,47,48)(H,49,50);6,15-17,29-31H,4-5,7-14H2,1-3H3;;/q-1;-2;-1;+4/b;18-6+,21-16-,22-17-,31-23-;;
InChIKeyCYRBFIUUZCAXCS-QEJWWAKSSA-N
XLogP19.67
TPSA208.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001277.51
LogP ≤ 519.67
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(2E,4Z,6Z)-6-azanidyl-3-(3,5-dihexylthiophen-2-yl)-9,9,9-trifluoro-8-iminonona-2,4,6-trien-5-yl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;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
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-(7-Butyl-3-hexyl-2-benzothiophen-1-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 140655800
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
[(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
2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-naphthalen-2-ylethenyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 144975782
2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylsulfanyl-2,3-dihydrothiophen-2-yl)-2-pyridinyl]-3-iminobut-1-en-1-amine;isothiocyanate
CID 144975787
[(Z)-1-[5-(4-tert-butylphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 144994690
2-(4-carboxy-2-pyridinyl)-6-[4-[3-(N-phenylanilino)phenyl]-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 145054937
2-(4-carboxy-2-pyridinyl)-6-[4-(9,9-dimethyl-10-phenylacridin-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 145054986
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

Frequently Asked Questions

What is the IUPAC name of [(2E,4Z,6Z)-6-azanidyl-3-(3,5-dihexylthiophen-2-yl)-9,9,9-trifluoro-8-iminonona-2,4,6-trien-5-yl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate?
The IUPAC name of [(2E,4Z,6Z)-6-azanidyl-3-(3,5-dihexylthiophen-2-yl)-9,9,9-trifluoro-8-iminonona-2,4,6-trien-5-yl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate (CID 144975779) is [(2E,4Z,6Z)-6-azanidyl-3-(3,5-dihexylthiophen-2-yl)-9,9,9-trifluoro-8-iminonona-2,4,6-trien-5-yl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate.
What is the SMILES notation for [(2E,4Z,6Z)-6-azanidyl-3-(3,5-dihexylthiophen-2-yl)-9,9,9-trifluoro-8-iminonona-2,4,6-trien-5-yl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate?
The canonical SMILES for [(2E,4Z,6Z)-6-azanidyl-3-(3,5-dihexylthiophen-2-yl)-9,9,9-trifluoro-8-iminonona-2,4,6-trien-5-yl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate is Cc1cccc(C)c1-c1ccc2ccc3c(C#Cc4ccnc(-c5cc(C(=O)O)cc(C6=CC(C(=O)O)=CC[N-]6)n5)c4)ccc4ccc1c2c43.[H]/N=C(/C=C([NH-])/C([NH-])=C/C(=C\C)c1sc(CCCCCC)cc1CCCCCC)C(F)(F)F.[N-]=C=S.[Ru+4].
What is the InChIKey of [(2E,4Z,6Z)-6-azanidyl-3-(3,5-dihexylthiophen-2-yl)-9,9,9-trifluoro-8-iminonona-2,4,6-trien-5-yl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate?
The InChIKey is CYRBFIUUZCAXCS-QEJWWAKSSA-N. The full InChI is InChI=1S/C43H28N3O4.C25H36F3N3S.CNS.Ru/c1-24-4-3-5-25(2)39(24)33-14-11-29-10-13-32-27(8-9-28-12-15-34(33)41(29)40(28)32)7-6-26-16-18-44-35(20-26)37-22-31(43(49)50)23-38(46-37)36-21-30(42(47)48)17-19-45-36;1-4-7-9-11-13-19-15-20(14-12-10-8-5-2)32-24(19)18(6-3)16-21(29)22(30)17-23(31)25(26,27)28;2-1-3;/h3-5,8-18,20-23H,19H2,1-2H3,(H,47,48)(H,49,50);6,15-17,29-31H,4-5,7-14H2,1-3H3;;/q-1;-2;-1;+4/b;18-6+,21-16-,22-17-,31-23-;;.
What are the key properties of [(2E,4Z,6Z)-6-azanidyl-3-(3,5-dihexylthiophen-2-yl)-9,9,9-trifluoro-8-iminonona-2,4,6-trien-5-yl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate?
[(2E,4Z,6Z)-6-azanidyl-3-(3,5-dihexylthiophen-2-yl)-9,9,9-trifluoro-8-iminonona-2,4,6-trien-5-yl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate has a molecular weight of 1277.51 g/mol, XLogP of 19.67, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z,6Z)-6-azanidyl-3-(3,5-dihexylthiophen-2-yl)-9,9,9-trifluoro-8-iminonona-2,4,6-trien-5-yl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate is sourced from PubChem (CID 144975779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).