2-(4-carboxy-2-pyridinyl)-5-[4-[5-[4-[4-[18-(2,6-dimethylphenyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]pentyl]phenyl]pyridine-4-carboxylic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate

C83H58N8O12RuS2 — CID 140618330

IUPAC2-(4-carboxy-2-pyridinyl)-5-[4-[5-[4-[4-[18-(2,6-dimethylphenyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]pentyl]phenyl]pyridine-4-carboxylic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
SMILESCc1cccc(C)c1N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1c(C)cc(-c2ccc(CCCCCc3ccc(-c4cnc(-c6cc(C(=O)O)ccn6)cc4C(=O)O)cc3)cc2)cc1C)C5=O.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C69H50N4O8.C12H8N2O4.2CNS.Ru/c1-36-9-8-10-37(2)62(36)72-64(74)50-25-21-46-48-23-27-52-61-53(28-24-49(59(48)61)47-22-26-51(65(72)75)60(50)58(46)47)67(77)73(66(52)76)63-38(3)31-45(32-39(63)4)42-17-13-40(14-18-42)11-6-5-7-12-41-15-19-43(20-16-41)55-35-71-57(34-54(55)69(80)81)56-33-44(68(78)79)29-30-70-56;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h8-10,13-35H,5-7,11-12H2,1-4H3,(H,78,79)(H,80,81);1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2
InChIKeyGLKKDXRLOKWGGC-UHFFFAOYSA-N
MW1524.62 g/mol
LogP17.57
Rot. Bonds16

About 2-(4-carboxy-2-pyridinyl)-5-[4-[5-[4-[4-[18-(2,6-dimethylphenyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]pentyl]phenyl]pyridine-4-carboxylic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate

2-(4-carboxy-2-pyridinyl)-5-[4-[5-[4-[4-[18-(2,6-dimethylphenyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]pentyl]phenyl]pyridine-4-carboxylic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate (PubChem CID 140618330) has the molecular formula C83H58N8O12RuS2 and a molecular weight of 1524.62 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-5-[4-[5-[4-[4-[18-(2,6-dimethylphenyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]pentyl]phenyl]pyridine-4-carboxylic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-5-[4-[5-[4-[4-[18-(2,6-dimethylphenyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]pentyl]phenyl]pyridine-4-carboxylic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
PubChem CID140618330
Molecular FormulaC83H58N8O12RuS2
Molecular Weight1524.62 g/mol
Exact Mass1524.27
IUPAC Name2-(4-carboxy-2-pyridinyl)-5-[4-[5-[4-[4-[18-(2,6-dimethylphenyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]pentyl]phenyl]pyridine-4-carboxylic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
SMILESCc1cccc(C)c1N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1c(C)cc(-c2ccc(CCCCCc3ccc(-c4cnc(-c6cc(C(=O)O)ccn6)cc4C(=O)O)cc3)cc2)cc1C)C5=O.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C69H50N4O8.C12H8N2O4.2CNS.Ru/c1-36-9-8-10-37(2)62(36)72-64(74)50-25-21-46-48-23-27-52-61-53(28-24-49(59(48)61)47-22-26-51(65(72)75)60(50)58(46)47)67(77)73(66(52)76)63-38(3)31-45(32-39(63)4)42-17-13-40(14-18-42)11-6-5-7-12-41-15-19-43(20-16-41)55-35-71-57(34-54(55)69(80)81)56-33-44(68(78)79)29-30-70-56;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h8-10,13-35H,5-7,11-12H2,1-4H3,(H,78,79)(H,80,81);1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2
InChIKeyGLKKDXRLOKWGGC-UHFFFAOYSA-N
XLogP17.57
TPSA320.12 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001524.62
LogP ≤ 517.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(4-carboxy-2-pyridinyl)-5-[4-[5-[4-[4-[18-(2,6-dimethylphenyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]pentyl]phenyl]pyridine-4-carboxylic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate with MolForge

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Related Compounds

2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(9,9-difluorofluoren-2-yl)-2-[4-(9,9-difluorofluoren-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
CID 57683609
2-(4-carboxy-2-pyridinyl)-6-[4-[10-(N-phenylanilino)anthracen-9-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 145055057
Dizinc;benzene;tetrakis(4-(dimethylamino)benzoate);bis(1,10-phenanthroline)
CID 139145375
2-[13-(2-Carboxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid;tetrakis(pyridine)
CID 139194492
Distrontium;2-(4-carboxylatoquinolin-2-yl)quinoline-4-carboxylate;bis(2-(4-carboxyquinolin-2-yl)quinoline-4-carboxylate);bis(1,10-phenanthroline-1,10-diium)
CID 168354539
Bis(1,10-phenanthroline-4,7-dicarboxylic acid);ruthenium(2+);diisothiocyanate
CID 20811022
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;bis(4,7-diphenyl-1,10-phenanthroline);ruthenium
CID 23530479
Bis(4,7-diphenyl-1,10-phenanthroline);2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium
CID 23530482
Bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate);ruthenium(2+);bis(tetrabutylazanium);diisothiocyanate
CID 44630034
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(9,9-dihexylfluoren-2-yl)-2-[4-(9,9-dihexylfluoren-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
CID 57683594
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(9,9-diethylfluoren-2-yl)-2-[4-(9,9-diethylfluoren-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
CID 57683596
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[9,9-diethyl-7-[(E)-2-phenylethenyl]fluoren-2-yl]-2-[4-[9,9-diethyl-7-[(E)-2-phenylethenyl]fluoren-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
CID 57683600

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-5-[4-[5-[4-[4-[18-(2,6-dimethylphenyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]pentyl]phenyl]pyridine-4-carboxylic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-5-[4-[5-[4-[4-[18-(2,6-dimethylphenyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]pentyl]phenyl]pyridine-4-carboxylic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate (CID 140618330) is 2-(4-carboxy-2-pyridinyl)-5-[4-[5-[4-[4-[18-(2,6-dimethylphenyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]pentyl]phenyl]pyridine-4-carboxylic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-5-[4-[5-[4-[4-[18-(2,6-dimethylphenyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]pentyl]phenyl]pyridine-4-carboxylic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-5-[4-[5-[4-[4-[18-(2,6-dimethylphenyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]pentyl]phenyl]pyridine-4-carboxylic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate is Cc1cccc(C)c1N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1c(C)cc(-c2ccc(CCCCCc3ccc(-c4cnc(-c6cc(C(=O)O)ccn6)cc4C(=O)O)cc3)cc2)cc1C)C5=O.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-5-[4-[5-[4-[4-[18-(2,6-dimethylphenyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]pentyl]phenyl]pyridine-4-carboxylic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The InChIKey is GLKKDXRLOKWGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H50N4O8.C12H8N2O4.2CNS.Ru/c1-36-9-8-10-37(2)62(36)72-64(74)50-25-21-46-48-23-27-52-61-53(28-24-49(59(48)61)47-22-26-51(65(72)75)60(50)58(46)47)67(77)73(66(52)76)63-38(3)31-45(32-39(63)4)42-17-13-40(14-18-42)11-6-5-7-12-41-15-19-43(20-16-41)55-35-71-57(34-54(55)69(80)81)56-33-44(68(78)79)29-30-70-56;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h8-10,13-35H,5-7,11-12H2,1-4H3,(H,78,79)(H,80,81);1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2.
What are the key properties of 2-(4-carboxy-2-pyridinyl)-5-[4-[5-[4-[4-[18-(2,6-dimethylphenyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]pentyl]phenyl]pyridine-4-carboxylic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
2-(4-carboxy-2-pyridinyl)-5-[4-[5-[4-[4-[18-(2,6-dimethylphenyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]pentyl]phenyl]pyridine-4-carboxylic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate has a molecular weight of 1524.62 g/mol, XLogP of 17.57, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)-5-[4-[5-[4-[4-[18-(2,6-dimethylphenyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]pentyl]phenyl]pyridine-4-carboxylic acid;2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 140618330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).