2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;2-[carboxymethyl-[(E)-5-cyano-6-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-oxohex-5-enoyl]amino]acetic acid;(E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]prop-2-enoic acid;ruthenium(3+);tris(tetrabutylazanium);trithiocyanate

C122H162N14O14RuS5+ — CID 159131380

IUPAC2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;2-[carboxymethyl-[(E)-5-cyano-6-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-oxohex-5-enoyl]amino]acetic acid;(E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]prop-2-enoic acid;ruthenium(3+);tris(tetrabutylazanium);trithiocyanate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCn1c2ccccc2c2cc(-c3cc(C)c(/C=C(\C#N)C(=O)CCC(=O)N(CC(=O)O)CC(=O)O)s3)ccc21.CCn1c2ccccc2c2cc(-c3cc(C)c(/C=C(\C#N)C(=O)O)s3)ccc21.N#C[S-].N#C[S-].N#C[S-].O=C([O-])c1ccnc(-c2cc(C(=O)[O-])cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru+3]
InChIInChI=1S/C30H27N3O6S.C23H18N2O2S.C18H11N3O6.3C16H36N.3CHNS.Ru/c1-3-33-23-7-5-4-6-21(23)22-13-19(8-9-24(22)33)27-12-18(2)26(40-27)14-20(15-31)25(34)10-11-28(35)32(16-29(36)37)17-30(38)39;1-3-25-19-7-5-4-6-17(19)18-11-15(8-9-20(18)25)22-10-14(2)21(28-22)12-16(13-24)23(26)27;22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3*2-1-3;/h4-9,12-14H,3,10-11,16-17H2,1-2H3,(H,36,37)(H,38,39);4-12H,3H2,1-2H3,(H,26,27);1-8H,(H,22,23)(H,24,25)(H,26,27);3*5-16H2,1-4H3;3*3H;/q;;;3*+1;;;;+3/p-5/b20-14+;16-12+;;;;;;;;
InChIKeyKGYACKKKNLCWCO-SYNZGZLMSA-I
MW2310.13 g/mol
LogP25.63
Rot. Bonds56

About 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;2-[carboxymethyl-[(E)-5-cyano-6-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-oxohex-5-enoyl]amino]acetic acid;(E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]prop-2-enoic acid;ruthenium(3+);tris(tetrabutylazanium);trithiocyanate

2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;2-[carboxymethyl-[(E)-5-cyano-6-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-oxohex-5-enoyl]amino]acetic acid;(E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]prop-2-enoic acid;ruthenium(3+);tris(tetrabutylazanium);trithiocyanate (PubChem CID 159131380) has the molecular formula C122H162N14O14RuS5+ and a molecular weight of 2310.13 g/mol. Its IUPAC name is 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;2-[carboxymethyl-[(E)-5-cyano-6-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-oxohex-5-enoyl]amino]acetic acid;(E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]prop-2-enoic acid;ruthenium(3+);tris(tetrabutylazanium);trithiocyanate.

Molecular Properties

Compound Name2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;2-[carboxymethyl-[(E)-5-cyano-6-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-oxohex-5-enoyl]amino]acetic acid;(E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]prop-2-enoic acid;ruthenium(3+);tris(tetrabutylazanium);trithiocyanate
PubChem CID159131380
Molecular FormulaC122H162N14O14RuS5+
Molecular Weight2310.13 g/mol
Exact Mass2309.00
IUPAC Name2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;2-[carboxymethyl-[(E)-5-cyano-6-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-oxohex-5-enoyl]amino]acetic acid;(E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]prop-2-enoic acid;ruthenium(3+);tris(tetrabutylazanium);trithiocyanate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCn1c2ccccc2c2cc(-c3cc(C)c(/C=C(\C#N)C(=O)CCC(=O)N(CC(=O)O)CC(=O)O)s3)ccc21.CCn1c2ccccc2c2cc(-c3cc(C)c(/C=C(\C#N)C(=O)O)s3)ccc21.N#C[S-].N#C[S-].N#C[S-].O=C([O-])c1ccnc(-c2cc(C(=O)[O-])cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru+3]
InChIInChI=1S/C30H27N3O6S.C23H18N2O2S.C18H11N3O6.3C16H36N.3CHNS.Ru/c1-3-33-23-7-5-4-6-21(23)22-13-19(8-9-24(22)33)27-12-18(2)26(40-27)14-20(15-31)25(34)10-11-28(35)32(16-29(36)37)17-30(38)39;1-3-25-19-7-5-4-6-17(19)18-11-15(8-9-20(18)25)22-10-14(2)21(28-22)12-16(13-24)23(26)27;22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3*2-1-3;/h4-9,12-14H,3,10-11,16-17H2,1-2H3,(H,36,37)(H,38,39);4-12H,3H2,1-2H3,(H,26,27);1-8H,(H,22,23)(H,24,25)(H,26,27);3*5-16H2,1-4H3;3*3H;/q;;;3*+1;;;;+3/p-5/b20-14+;16-12+;;;;;;;;
InChIKeyKGYACKKKNLCWCO-SYNZGZLMSA-I
XLogP25.63
TPSA434.32 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds56
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002310.13
LogP ≤ 525.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;2-[carboxymethyl-[(E)-5-cyano-6-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-oxohex-5-enoyl]amino]acetic acid;(E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]prop-2-enoic acid;ruthenium(3+);tris(tetrabutylazanium);trithiocyanate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;2-[carboxymethyl-[(E)-5-cyano-6-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-oxohex-5-enoyl]amino]acetic acid;(E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]prop-2-enoic acid;ruthenium(3+);tris(tetrabutylazanium);trithiocyanate?
The IUPAC name of 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;2-[carboxymethyl-[(E)-5-cyano-6-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-oxohex-5-enoyl]amino]acetic acid;(E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]prop-2-enoic acid;ruthenium(3+);tris(tetrabutylazanium);trithiocyanate (CID 159131380) is 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;2-[carboxymethyl-[(E)-5-cyano-6-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-oxohex-5-enoyl]amino]acetic acid;(E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]prop-2-enoic acid;ruthenium(3+);tris(tetrabutylazanium);trithiocyanate.
What is the SMILES notation for 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;2-[carboxymethyl-[(E)-5-cyano-6-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-oxohex-5-enoyl]amino]acetic acid;(E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]prop-2-enoic acid;ruthenium(3+);tris(tetrabutylazanium);trithiocyanate?
The canonical SMILES for 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;2-[carboxymethyl-[(E)-5-cyano-6-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-oxohex-5-enoyl]amino]acetic acid;(E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]prop-2-enoic acid;ruthenium(3+);tris(tetrabutylazanium);trithiocyanate is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCn1c2ccccc2c2cc(-c3cc(C)c(/C=C(\C#N)C(=O)CCC(=O)N(CC(=O)O)CC(=O)O)s3)ccc21.CCn1c2ccccc2c2cc(-c3cc(C)c(/C=C(\C#N)C(=O)O)s3)ccc21.N#C[S-].N#C[S-].N#C[S-].O=C([O-])c1ccnc(-c2cc(C(=O)[O-])cc(-c3cc(C(=O)O)ccn3)n2)c1.[Ru+3].
What is the InChIKey of 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;2-[carboxymethyl-[(E)-5-cyano-6-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-oxohex-5-enoyl]amino]acetic acid;(E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]prop-2-enoic acid;ruthenium(3+);tris(tetrabutylazanium);trithiocyanate?
The InChIKey is KGYACKKKNLCWCO-SYNZGZLMSA-I. The full InChI is InChI=1S/C30H27N3O6S.C23H18N2O2S.C18H11N3O6.3C16H36N.3CHNS.Ru/c1-3-33-23-7-5-4-6-21(23)22-13-19(8-9-24(22)33)27-12-18(2)26(40-27)14-20(15-31)25(34)10-11-28(35)32(16-29(36)37)17-30(38)39;1-3-25-19-7-5-4-6-17(19)18-11-15(8-9-20(18)25)22-10-14(2)21(28-22)12-16(13-24)23(26)27;22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3*2-1-3;/h4-9,12-14H,3,10-11,16-17H2,1-2H3,(H,36,37)(H,38,39);4-12H,3H2,1-2H3,(H,26,27);1-8H,(H,22,23)(H,24,25)(H,26,27);3*5-16H2,1-4H3;3*3H;/q;;;3*+1;;;;+3/p-5/b20-14+;16-12+;;;;;;;;.
What are the key properties of 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;2-[carboxymethyl-[(E)-5-cyano-6-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-oxohex-5-enoyl]amino]acetic acid;(E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]prop-2-enoic acid;ruthenium(3+);tris(tetrabutylazanium);trithiocyanate?
2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;2-[carboxymethyl-[(E)-5-cyano-6-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-oxohex-5-enoyl]amino]acetic acid;(E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]prop-2-enoic acid;ruthenium(3+);tris(tetrabutylazanium);trithiocyanate has a molecular weight of 2310.13 g/mol, XLogP of 25.63, 56 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxylato-2-pyridinyl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylate;2-[carboxymethyl-[(E)-5-cyano-6-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]-4-oxohex-5-enoyl]amino]acetic acid;(E)-2-cyano-3-[5-(9-ethylcarbazol-3-yl)-3-methylthiophen-2-yl]prop-2-enoic acid;ruthenium(3+);tris(tetrabutylazanium);trithiocyanate is sourced from PubChem (CID 159131380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).