2-[6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(carbon dioxide);2-[6-[6-[4-[(E)-2-[4-(dimethylamino)-2-methylphenyl]ethenyl]-2-pyridinyl]-4-[(E)-2-[2-hexoxy-4-(methylaminomethyl)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;2-[6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(ruthenium(2+));hexaisothiocyanate

C199H178N24O13Ru3S6 — CID 157152454

IUPAC2-[6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(carbon dioxide);2-[6-[6-[4-[(E)-2-[4-(dimethylamino)-2-methylphenyl]ethenyl]-2-pyridinyl]-4-[(E)-2-[2-hexoxy-4-(methylaminomethyl)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;2-[6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(ruthenium(2+));hexaisothiocyanate
SMILESCCCCCCOc1cc(CNC)ccc1/C=C/c1cc(-c2cc(/C=C/c3ccc(N(C)C)cc3C)ccn2)nc(-c2cccc(-c3cc(C(=O)O)ccn3)n2)c1.CCCCc1ccc(N(c2ccc(/C=C/c3ccnc(-c4cc(/C=C/c5ccc(N(c6ccc(CCCC)cc6)c6ccc(CCCC)cc6)cc5)cc(-c5cccc(-c6cc(C(=O)O)ccn6)n5)n4)c3)cc2)c2ccc(CCCC)cc2)cc1.Cc1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccnc(-c4cc(/C=C/c5ccc(N(c6ccccc6)c6ccc(C)cc6C)cc5)cc(-c5cccc(-c6cc(C(=O)O)ccn6)n5)n4)c3)cc2)c(C)c1.O=C=O.O=C=O.O=C=O.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2]
InChIInChI=1S/C77H76N6O2.C65H52N6O2.C48H50N6O3.6CNS.3CO2.3Ru/c1-5-9-14-56-24-36-65(37-25-56)82(66-38-26-57(27-39-66)15-10-6-2)69-44-32-60(33-45-69)20-22-62-48-50-78-73(52-62)76-54-63(53-75(81-76)72-19-13-18-71(80-72)74-55-64(77(84)85)49-51-79-74)23-21-61-34-46-70(47-35-61)83(67-40-28-58(29-41-67)16-11-7-3)68-42-30-59(31-43-68)17-12-8-4;1-44-18-32-63(46(3)38-44)70(53-12-7-5-8-13-53)55-28-24-48(25-29-55)20-22-50-34-36-66-59(40-50)62-42-51(41-61(69-62)58-17-11-16-57(68-58)60-43-52(65(72)73)35-37-67-60)23-21-49-26-30-56(31-27-49)71(54-14-9-6-10-15-54)64-33-19-45(2)39-47(64)4;1-6-7-8-9-25-57-47-30-36(32-49-3)15-18-38(47)17-14-35-28-45(42-12-10-11-41(52-42)44-31-39(48(55)56)22-24-51-44)53-46(29-35)43-27-34(21-23-50-43)13-16-37-19-20-40(54(4)5)26-33(37)2;9*2-1-3;;;/h13,18-55H,5-12,14-17H2,1-4H3,(H,84,85);5-43H,1-4H3,(H,72,73);10-24,26-31,49H,6-9,25,32H2,1-5H3,(H,55,56);;;;;;;;;;;;/q;;;6*-1;;;;3*+2/b2*22-20+,23-21+;16-13+,17-14+;;;;;;;;;;;;
InChIKeyALKKMKXKMLSQDR-VJHWDYRSSA-N
MW3609.38 g/mol
LogP49.65
Rot. Bonds57

About 2-[6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(carbon dioxide);2-[6-[6-[4-[(E)-2-[4-(dimethylamino)-2-methylphenyl]ethenyl]-2-pyridinyl]-4-[(E)-2-[2-hexoxy-4-(methylaminomethyl)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;2-[6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(ruthenium(2+));hexaisothiocyanate

2-[6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(carbon dioxide);2-[6-[6-[4-[(E)-2-[4-(dimethylamino)-2-methylphenyl]ethenyl]-2-pyridinyl]-4-[(E)-2-[2-hexoxy-4-(methylaminomethyl)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;2-[6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(ruthenium(2+));hexaisothiocyanate (PubChem CID 157152454) has the molecular formula C199H178N24O13Ru3S6 and a molecular weight of 3609.38 g/mol. Its IUPAC name is 2-[6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(carbon dioxide);2-[6-[6-[4-[(E)-2-[4-(dimethylamino)-2-methylphenyl]ethenyl]-2-pyridinyl]-4-[(E)-2-[2-hexoxy-4-(methylaminomethyl)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;2-[6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(ruthenium(2+));hexaisothiocyanate.

Molecular Properties

Compound Name2-[6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(carbon dioxide);2-[6-[6-[4-[(E)-2-[4-(dimethylamino)-2-methylphenyl]ethenyl]-2-pyridinyl]-4-[(E)-2-[2-hexoxy-4-(methylaminomethyl)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;2-[6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(ruthenium(2+));hexaisothiocyanate
PubChem CID157152454
Molecular FormulaC199H178N24O13Ru3S6
Molecular Weight3609.38 g/mol
Exact Mass3608.95
IUPAC Name2-[6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(carbon dioxide);2-[6-[6-[4-[(E)-2-[4-(dimethylamino)-2-methylphenyl]ethenyl]-2-pyridinyl]-4-[(E)-2-[2-hexoxy-4-(methylaminomethyl)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;2-[6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(ruthenium(2+));hexaisothiocyanate
SMILESCCCCCCOc1cc(CNC)ccc1/C=C/c1cc(-c2cc(/C=C/c3ccc(N(C)C)cc3C)ccn2)nc(-c2cccc(-c3cc(C(=O)O)ccn3)n2)c1.CCCCc1ccc(N(c2ccc(/C=C/c3ccnc(-c4cc(/C=C/c5ccc(N(c6ccc(CCCC)cc6)c6ccc(CCCC)cc6)cc5)cc(-c5cccc(-c6cc(C(=O)O)ccn6)n5)n4)c3)cc2)c2ccc(CCCC)cc2)cc1.Cc1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccnc(-c4cc(/C=C/c5ccc(N(c6ccccc6)c6ccc(C)cc6C)cc5)cc(-c5cccc(-c6cc(C(=O)O)ccn6)n5)n4)c3)cc2)c(C)c1.O=C=O.O=C=O.O=C=O.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2]
InChIInChI=1S/C77H76N6O2.C65H52N6O2.C48H50N6O3.6CNS.3CO2.3Ru/c1-5-9-14-56-24-36-65(37-25-56)82(66-38-26-57(27-39-66)15-10-6-2)69-44-32-60(33-45-69)20-22-62-48-50-78-73(52-62)76-54-63(53-75(81-76)72-19-13-18-71(80-72)74-55-64(77(84)85)49-51-79-74)23-21-61-34-46-70(47-35-61)83(67-40-28-58(29-41-67)16-11-7-3)68-42-30-59(31-43-68)17-12-8-4;1-44-18-32-63(46(3)38-44)70(53-12-7-5-8-13-53)55-28-24-48(25-29-55)20-22-50-34-36-66-59(40-50)62-42-51(41-61(69-62)58-17-11-16-57(68-58)60-43-52(65(72)73)35-37-67-60)23-21-49-26-30-56(31-27-49)71(54-14-9-6-10-15-54)64-33-19-45(2)39-47(64)4;1-6-7-8-9-25-57-47-30-36(32-49-3)15-18-38(47)17-14-35-28-45(42-12-10-11-41(52-42)44-31-39(48(55)56)22-24-51-44)53-46(29-35)43-27-34(21-23-50-43)13-16-37-19-20-40(54(4)5)26-33(37)2;9*2-1-3;;;/h13,18-55H,5-12,14-17H2,1-4H3,(H,84,85);5-43H,1-4H3,(H,72,73);10-24,26-31,49H,6-9,25,32H2,1-5H3,(H,55,56);;;;;;;;;;;;/q;;;6*-1;;;;3*+2/b2*22-20+,23-21+;16-13+,17-14+;;;;;;;;;;;;
InChIKeyALKKMKXKMLSQDR-VJHWDYRSSA-N
XLogP49.65
TPSA540.26 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds57
Heavy Atoms245
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003609.38
LogP ≤ 549.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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 2-[6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(carbon dioxide);2-[6-[6-[4-[(E)-2-[4-(dimethylamino)-2-methylphenyl]ethenyl]-2-pyridinyl]-4-[(E)-2-[2-hexoxy-4-(methylaminomethyl)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;2-[6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(ruthenium(2+));hexaisothiocyanate with MolForge

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Launch Full Analysis

Related Compounds

nonakis(carbon dioxide);1-N,1-N-dibutyl-4-N-[4-[(E)-2-[2-[4-[(E)-2-[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]phenyl]-4-N-[4-(dibutylamino)phenyl]benzene-1,4-diamine;N,N-dibutyl-4-[(E)-2-[2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline;4-methyl-N-[4-[(E)-2-[2-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline;tetrakis(2-pyridin-2-ylpyridine);2-pyridin-2-ylpyridine-4-carboxylic acid;tetrakis(ruthenium(2+));octaisothiocyanate
CID 160778201
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;10-[4-[(E)-2-[2-[4-[(E)-2-[4-(9,9-dimethylacridin-10-yl)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]phenyl]-9,9-dimethylacridine;ruthenium(2+);diisothiocyanate
CID 145155865
2-[4-[(E)-2-[4-[4-(N-phenylanilino)phenoxy]phenyl]ethenyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 89375182
bis(2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid);2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridine;bis(ruthenium(2+));tetraisothiocyanate
CID 159959757
2-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid
CID 126729562
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-pentadecoxy-2-(4-pentadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
CID 145025302
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
CID 145025270
N-[4-[(E)-2-[2,5-dihexoxy-4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 101129124
N-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-(N-(3,4-dimethylphenyl)anilino)phenyl]ethenyl]-3-methylphenyl]-4-pentoxyanilino)-2-methylphenyl]ethenyl]phenyl]-3,4-dimethyl-N-phenylaniline
CID 118245572
bis(2-[4-(diethylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
CID 58965484
4-[(E)-2-(2,4-dimethylphenyl)ethenyl]-2-methyl-N,N-bis(4-methylphenyl)aniline
CID 58841592
N,N-diphenyl-4-[2-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline
CID 69478350

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(carbon dioxide);2-[6-[6-[4-[(E)-2-[4-(dimethylamino)-2-methylphenyl]ethenyl]-2-pyridinyl]-4-[(E)-2-[2-hexoxy-4-(methylaminomethyl)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;2-[6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(ruthenium(2+));hexaisothiocyanate?
The IUPAC name of 2-[6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(carbon dioxide);2-[6-[6-[4-[(E)-2-[4-(dimethylamino)-2-methylphenyl]ethenyl]-2-pyridinyl]-4-[(E)-2-[2-hexoxy-4-(methylaminomethyl)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;2-[6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(ruthenium(2+));hexaisothiocyanate (CID 157152454) is 2-[6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(carbon dioxide);2-[6-[6-[4-[(E)-2-[4-(dimethylamino)-2-methylphenyl]ethenyl]-2-pyridinyl]-4-[(E)-2-[2-hexoxy-4-(methylaminomethyl)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;2-[6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(ruthenium(2+));hexaisothiocyanate.
What is the SMILES notation for 2-[6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(carbon dioxide);2-[6-[6-[4-[(E)-2-[4-(dimethylamino)-2-methylphenyl]ethenyl]-2-pyridinyl]-4-[(E)-2-[2-hexoxy-4-(methylaminomethyl)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;2-[6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(ruthenium(2+));hexaisothiocyanate?
The canonical SMILES for 2-[6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(carbon dioxide);2-[6-[6-[4-[(E)-2-[4-(dimethylamino)-2-methylphenyl]ethenyl]-2-pyridinyl]-4-[(E)-2-[2-hexoxy-4-(methylaminomethyl)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;2-[6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(ruthenium(2+));hexaisothiocyanate is CCCCCCOc1cc(CNC)ccc1/C=C/c1cc(-c2cc(/C=C/c3ccc(N(C)C)cc3C)ccn2)nc(-c2cccc(-c3cc(C(=O)O)ccn3)n2)c1.CCCCc1ccc(N(c2ccc(/C=C/c3ccnc(-c4cc(/C=C/c5ccc(N(c6ccc(CCCC)cc6)c6ccc(CCCC)cc6)cc5)cc(-c5cccc(-c6cc(C(=O)O)ccn6)n5)n4)c3)cc2)c2ccc(CCCC)cc2)cc1.Cc1ccc(N(c2ccccc2)c2ccc(/C=C/c3ccnc(-c4cc(/C=C/c5ccc(N(c6ccccc6)c6ccc(C)cc6C)cc5)cc(-c5cccc(-c6cc(C(=O)O)ccn6)n5)n4)c3)cc2)c(C)c1.O=C=O.O=C=O.O=C=O.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[Ru+2].[Ru+2].[Ru+2].
What is the InChIKey of 2-[6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(carbon dioxide);2-[6-[6-[4-[(E)-2-[4-(dimethylamino)-2-methylphenyl]ethenyl]-2-pyridinyl]-4-[(E)-2-[2-hexoxy-4-(methylaminomethyl)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;2-[6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(ruthenium(2+));hexaisothiocyanate?
The InChIKey is ALKKMKXKMLSQDR-VJHWDYRSSA-N. The full InChI is InChI=1S/C77H76N6O2.C65H52N6O2.C48H50N6O3.6CNS.3CO2.3Ru/c1-5-9-14-56-24-36-65(37-25-56)82(66-38-26-57(27-39-66)15-10-6-2)69-44-32-60(33-45-69)20-22-62-48-50-78-73(52-62)76-54-63(53-75(81-76)72-19-13-18-71(80-72)74-55-64(77(84)85)49-51-79-74)23-21-61-34-46-70(47-35-61)83(67-40-28-58(29-41-67)16-11-7-3)68-42-30-59(31-43-68)17-12-8-4;1-44-18-32-63(46(3)38-44)70(53-12-7-5-8-13-53)55-28-24-48(25-29-55)20-22-50-34-36-66-59(40-50)62-42-51(41-61(69-62)58-17-11-16-57(68-58)60-43-52(65(72)73)35-37-67-60)23-21-49-26-30-56(31-27-49)71(54-14-9-6-10-15-54)64-33-19-45(2)39-47(64)4;1-6-7-8-9-25-57-47-30-36(32-49-3)15-18-38(47)17-14-35-28-45(42-12-10-11-41(52-42)44-31-39(48(55)56)22-24-51-44)53-46(29-35)43-27-34(21-23-50-43)13-16-37-19-20-40(54(4)5)26-33(37)2;9*2-1-3;;;/h13,18-55H,5-12,14-17H2,1-4H3,(H,84,85);5-43H,1-4H3,(H,72,73);10-24,26-31,49H,6-9,25,32H2,1-5H3,(H,55,56);;;;;;;;;;;;/q;;;6*-1;;;;3*+2/b2*22-20+,23-21+;16-13+,17-14+;;;;;;;;;;;;.
What are the key properties of 2-[6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(carbon dioxide);2-[6-[6-[4-[(E)-2-[4-(dimethylamino)-2-methylphenyl]ethenyl]-2-pyridinyl]-4-[(E)-2-[2-hexoxy-4-(methylaminomethyl)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;2-[6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(ruthenium(2+));hexaisothiocyanate?
2-[6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(carbon dioxide);2-[6-[6-[4-[(E)-2-[4-(dimethylamino)-2-methylphenyl]ethenyl]-2-pyridinyl]-4-[(E)-2-[2-hexoxy-4-(methylaminomethyl)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;2-[6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(ruthenium(2+));hexaisothiocyanate has a molecular weight of 3609.38 g/mol, XLogP of 49.65, 57 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(carbon dioxide);2-[6-[6-[4-[(E)-2-[4-(dimethylamino)-2-methylphenyl]ethenyl]-2-pyridinyl]-4-[(E)-2-[2-hexoxy-4-(methylaminomethyl)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;2-[6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-6-[4-[(E)-2-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid;tris(ruthenium(2+));hexaisothiocyanate is sourced from PubChem (CID 157152454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).