2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate

C92H94N8O4RuS6 — CID 140582319

IUPAC2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate
SMILESCCCCCCCc1ccc2c(c1)c1cc(CCCCCCC)ccc1n2-c1ccc(-c2ccc(-c3ccnc(-c4cc(-c5ccc(-c6ccc(-n7c8ccc(CCCCCCC)cc8c8cc(CCCCCCC)ccc87)s6)s5)ccn4)c3)s2)s1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C78H86N4S4.C12H8N2O4.2CNS.Ru/c1-5-9-13-17-21-25-55-29-33-67-61(49-55)62-50-56(26-22-18-14-10-6-2)30-34-68(62)81(67)77-43-41-75(85-77)73-39-37-71(83-73)59-45-47-79-65(53-59)66-54-60(46-48-80-66)72-38-40-74(84-72)76-42-44-78(86-76)82-69-35-31-57(27-23-19-15-11-7-3)51-63(69)64-52-58(32-36-70(64)82)28-24-20-16-12-8-4;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h29-54H,5-28H2,1-4H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2
InChIKeyAAJNEVFDWYJOHI-UHFFFAOYSA-N
MW1669.29 g/mol
LogP28.16
Rot. Bonds34

About 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate (PubChem CID 140582319) has the molecular formula C92H94N8O4RuS6 and a molecular weight of 1669.29 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate
PubChem CID140582319
Molecular FormulaC92H94N8O4RuS6
Molecular Weight1669.29 g/mol
Exact Mass1668.48
IUPAC Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate
SMILESCCCCCCCc1ccc2c(c1)c1cc(CCCCCCC)ccc1n2-c1ccc(-c2ccc(-c3ccnc(-c4cc(-c5ccc(-c6ccc(-n7c8ccc(CCCCCCC)cc8c8cc(CCCCCCC)ccc87)s6)s5)ccn4)c3)s2)s1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C78H86N4S4.C12H8N2O4.2CNS.Ru/c1-5-9-13-17-21-25-55-29-33-67-61(49-55)62-50-56(26-22-18-14-10-6-2)30-34-68(62)81(67)77-43-41-75(85-77)73-39-37-71(83-73)59-45-47-79-65(53-59)66-54-60(46-48-80-66)72-38-40-74(84-72)76-42-44-78(86-76)82-69-35-31-57(27-23-19-15-11-7-3)51-63(69)64-52-58(32-36-70(64)82)28-24-20-16-12-8-4;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h29-54H,5-28H2,1-4H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2
InChIKeyAAJNEVFDWYJOHI-UHFFFAOYSA-N
XLogP28.16
TPSA180.62 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001669.29
LogP ≤ 528.16
H-Bond Donors ≤ 52
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate with MolForge

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Related Compounds

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
2-[4-formyloxy-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 140822285
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 129070298
2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(5-hexylsulfanylthiophen-2-yl)-2-pyridinyl]-4-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);diisothiocyanate
CID 159903811
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 145155775
bis(2-[4-(diethylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
CID 58965484
4-(3,5-dihexylthiophen-2-yl)-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate
CID 140655770
4-docosylpyridine-2-carboxylic acid
CID 174759337
3,6-dibutyl-9-[4-[2-(3,6-dibutylcarbazol-9-yl)-4-pyridinyl]-2-pyridinyl]carbazole
CID 146355720
3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate;thiocyanate
CID 59449426
4-tridecyl-2-(4-tridecyl-2-pyridinyl)pyridine
CID 15313372

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate (CID 140582319) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate is CCCCCCCc1ccc2c(c1)c1cc(CCCCCCC)ccc1n2-c1ccc(-c2ccc(-c3ccnc(-c4cc(-c5ccc(-c6ccc(-n7c8ccc(CCCCCCC)cc8c8cc(CCCCCCC)ccc87)s6)s5)ccn4)c3)s2)s1.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)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate?
The InChIKey is AAJNEVFDWYJOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H86N4S4.C12H8N2O4.2CNS.Ru/c1-5-9-13-17-21-25-55-29-33-67-61(49-55)62-50-56(26-22-18-14-10-6-2)30-34-68(62)81(67)77-43-41-75(85-77)73-39-37-71(83-73)59-45-47-79-65(53-59)66-54-60(46-48-80-66)72-38-40-74(84-72)76-42-44-78(86-76)82-69-35-31-57(27-23-19-15-11-7-3)51-63(69)64-52-58(32-36-70(64)82)28-24-20-16-12-8-4;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h29-54H,5-28H2,1-4H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2.
What are the key properties of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate?
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate has a molecular weight of 1669.29 g/mol, XLogP of 28.16, 34 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 140582319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).