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

C94H96N6O4RuS6 — CID 59288069

IUPAC2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
SMILESCCCCCCCc1ccc2c(c1)-c1cc(CCCCCCC)ccc1C2c1ccc(-c2ccc(-c3ccnc(-c4cc(-c5ccc(-c6ccc(C7c8ccc(CCCCCCC)cc8-c8cc(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/C80H88N2S4.C12H8N2O4.2CNS.Ru/c1-5-9-13-17-21-25-55-29-33-61-65(49-55)66-50-56(26-22-18-14-10-6-2)30-34-62(66)79(61)77-43-41-75(85-77)73-39-37-71(83-73)59-45-47-81-69(53-59)70-54-60(46-48-82-70)72-38-40-74(84-72)76-42-44-78(86-76)80-63-35-31-57(27-23-19-15-11-7-3)51-67(63)68-52-58(32-36-64(68)80)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;/h29-54,79-80H,5-28H2,1-4H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2
InChIKeyVTSYEUUTIORDLM-UHFFFAOYSA-N
MW1667.31 g/mol
LogP28.29
Rot. Bonds34

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

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate (PubChem CID 59288069) has the molecular formula C94H96N6O4RuS6 and a molecular weight of 1667.31 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
PubChem CID59288069
Molecular FormulaC94H96N6O4RuS6
Molecular Weight1667.31 g/mol
Exact Mass1666.49
IUPAC Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
SMILESCCCCCCCc1ccc2c(c1)-c1cc(CCCCCCC)ccc1C2c1ccc(-c2ccc(-c3ccnc(-c4cc(-c5ccc(-c6ccc(C7c8ccc(CCCCCCC)cc8-c8cc(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/C80H88N2S4.C12H8N2O4.2CNS.Ru/c1-5-9-13-17-21-25-55-29-33-61-65(49-55)66-50-56(26-22-18-14-10-6-2)30-34-62(66)79(61)77-43-41-75(85-77)73-39-37-71(83-73)59-45-47-81-69(53-59)70-54-60(46-48-82-70)72-38-40-74(84-72)76-42-44-78(86-76)80-63-35-31-57(27-23-19-15-11-7-3)51-67(63)68-52-58(32-36-64(68)80)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;/h29-54,79-80H,5-28H2,1-4H3;1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2
InChIKeyVTSYEUUTIORDLM-UHFFFAOYSA-N
XLogP28.29
TPSA170.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001667.31
LogP ≤ 528.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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;4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate 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
Ruthenium(II)
CID 166593992
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
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hept-1-ynylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 144724030
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hept-1-ynylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate
CID 144724042
[(2E,4Z,6Z)-6-azanidyl-3-(3,5-dihexylthiophen-2-yl)-9,9,9-trifluoro-8-iminonona-2,4,6-trien-5-yl]azanide;2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(4+);isothiocyanate
CID 144975779
2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-naphthalen-2-ylethenyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 144975782
2-(4-carboxy-2-pyridinyl)-6-[4-[2-(3-hexylthiophen-2-yl)ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);(Z)-4,4,4-trifluoro-1-[4-(3-hexylsulfanyl-2,3-dihydrothiophen-2-yl)-2-pyridinyl]-3-iminobut-1-en-1-amine;isothiocyanate
CID 144975787
[(Z)-1-[5-(4-tert-butylphenyl)-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 144994690
2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-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 145055022
2-(4-carboxy-2-pyridinyl)-6-[4-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-(3-methylthiophen-2-yl)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
CID 145055032

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate (CID 59288069) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate is CCCCCCCc1ccc2c(c1)-c1cc(CCCCCCC)ccc1C2c1ccc(-c2ccc(-c3ccnc(-c4cc(-c5ccc(-c6ccc(C7c8ccc(CCCCCCC)cc8-c8cc(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;4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?
The InChIKey is VTSYEUUTIORDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H88N2S4.C12H8N2O4.2CNS.Ru/c1-5-9-13-17-21-25-55-29-33-61-65(49-55)66-50-56(26-22-18-14-10-6-2)30-34-62(66)79(61)77-43-41-75(85-77)73-39-37-71(83-73)59-45-47-81-69(53-59)70-54-60(46-48-82-70)72-38-40-74(84-72)76-42-44-78(86-76)80-63-35-31-57(27-23-19-15-11-7-3)51-67(63)68-52-58(32-36-64(68)80)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;/h29-54,79-80H,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;4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate has a molecular weight of 1667.31 g/mol, XLogP of 28.29, 34 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-[4-[5-[5-(3,6-diheptyl-9H-fluoren-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 59288069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).