methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

C41H38F3N7O6RuS2+ — CID 145155769

IUPACmethyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
SMILESCOC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3cc(C(=O)OC)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1ccc(-c2ccc(CCCCCC)s2)cn1)C(F)(F)F.[N-]=C=S.[Ru+3]
InChIInChI=1S/C21H17N3O6.C19H21F3N3S.CNS.Ru/c1-28-19(25)12-4-6-22-15(8-12)17-10-14(21(27)30-3)11-18(24-17)16-9-13(5-7-23-16)20(26)29-2;1-2-3-4-5-6-14-8-10-17(26-14)13-7-9-16(25-12-13)15(23)11-18(24)19(20,21)22;2-1-3;/h4-11H,1-3H3;7-12,23-24H,2-6H2,1H3;;/q;2*-1;+3/b;15-11-,24-18-;;
InChIKeyZVMQCKIXXKLHEK-YHZVCLKKSA-N
MW947.00 g/mol
LogP10.13
Rot. Bonds13

About methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 145155769) has the molecular formula C41H38F3N7O6RuS2+ and a molecular weight of 947.00 g/mol. Its IUPAC name is methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate.

Molecular Properties

Compound Namemethyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
PubChem CID145155769
Molecular FormulaC41H38F3N7O6RuS2+
Molecular Weight947.00 g/mol
Exact Mass947.13
IUPAC Namemethyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
SMILESCOC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3cc(C(=O)OC)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1ccc(-c2ccc(CCCCCC)s2)cn1)C(F)(F)F.[N-]=C=S.[Ru+3]
InChIInChI=1S/C21H17N3O6.C19H21F3N3S.CNS.Ru/c1-28-19(25)12-4-6-22-15(8-12)17-10-14(21(27)30-3)11-18(24-17)16-9-13(5-7-23-16)20(26)29-2;1-2-3-4-5-6-14-8-10-17(26-14)13-7-9-16(25-12-13)15(23)11-18(24)19(20,21)22;2-1-3;/h4-11H,1-3H3;7-12,23-24H,2-6H2,1H3;;/q;2*-1;+3/b;15-11-,24-18-;;
InChIKeyZVMQCKIXXKLHEK-YHZVCLKKSA-N
XLogP10.13
TPSA200.41 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.00
LogP ≤ 510.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;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
Diethyl 6-[4,5-bis(ethoxycarbonyl)-2-pyridinyl]pyridine-3,4-dicarboxylate;hexane;bis(4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);ruthenium(2+)
CID 139142022
Ruthenium(II)
CID 166593992
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-methyl-3-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(1+)
CID 58510481
4-(10-Hexyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-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 140648699
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;methyl 2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);isothiocyanate
CID 140648705
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648712
4-(5-Hept-1-ynylthiophen-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 140648718
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;methyl 2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;osmium(2+);isothiocyanate
CID 140648737
N-hexyl-N-pentyl-5-[(E)-2-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]ethenyl]thiophen-2-amine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648738
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate
CID 140648740

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
The IUPAC name of methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (CID 145155769) is methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate.
What is the SMILES notation for methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
The canonical SMILES for methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is COC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3cc(C(=O)OC)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1ccc(-c2ccc(CCCCCC)s2)cn1)C(F)(F)F.[N-]=C=S.[Ru+3].
What is the InChIKey of methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
The InChIKey is ZVMQCKIXXKLHEK-YHZVCLKKSA-N. The full InChI is InChI=1S/C21H17N3O6.C19H21F3N3S.CNS.Ru/c1-28-19(25)12-4-6-22-15(8-12)17-10-14(21(27)30-3)11-18(24-17)16-9-13(5-7-23-16)20(26)29-2;1-2-3-4-5-6-14-8-10-17(26-14)13-7-9-16(25-12-13)15(23)11-18(24)19(20,21)22;2-1-3;/h4-11H,1-3H3;7-12,23-24H,2-6H2,1H3;;/q;2*-1;+3/b;15-11-,24-18-;;.
What are the key properties of methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?
methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate has a molecular weight of 947.00 g/mol, XLogP of 10.13, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(3+);[(Z)-4,4,4-trifluoro-1-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 145155769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).