2-pyridin-2-ylpyridine-4-carboxylic acid;1-pyridin-2-yl-9-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrido[3,4-b]indole;ruthenium(2+);diisothiocyanate

C41H25N7O2RuS5 — CID 140711314

IUPAC2-pyridin-2-ylpyridine-4-carboxylic acid;1-pyridin-2-yl-9-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrido[3,4-b]indole;ruthenium(2+);diisothiocyanate
SMILESO=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].c1ccc(-c2nccc3c4ccccc4n(-c4ccc(-c5ccc(-c6cccs6)s5)s4)c23)nc1
InChIInChI=1S/C28H17N3S3.C11H8N2O2.2CNS.Ru/c1-2-8-21-18(6-1)19-14-16-30-27(20-7-3-4-15-29-20)28(19)31(21)26-13-12-25(34-26)24-11-10-23(33-24)22-9-5-17-32-22;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h1-17H;1-7H,(H,14,15);;;/q;;2*-1;+2
InChIKeyCIWADNAXMPFLDY-UHFFFAOYSA-N
MW909.10 g/mol
LogP11.92
Rot. Bonds6

About 2-pyridin-2-ylpyridine-4-carboxylic acid;1-pyridin-2-yl-9-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrido[3,4-b]indole;ruthenium(2+);diisothiocyanate

2-pyridin-2-ylpyridine-4-carboxylic acid;1-pyridin-2-yl-9-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrido[3,4-b]indole;ruthenium(2+);diisothiocyanate (PubChem CID 140711314) has the molecular formula C41H25N7O2RuS5 and a molecular weight of 909.10 g/mol. Its IUPAC name is 2-pyridin-2-ylpyridine-4-carboxylic acid;1-pyridin-2-yl-9-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrido[3,4-b]indole;ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Name2-pyridin-2-ylpyridine-4-carboxylic acid;1-pyridin-2-yl-9-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrido[3,4-b]indole;ruthenium(2+);diisothiocyanate
PubChem CID140711314
Molecular FormulaC41H25N7O2RuS5
Molecular Weight909.10 g/mol
Exact Mass908.97
IUPAC Name2-pyridin-2-ylpyridine-4-carboxylic acid;1-pyridin-2-yl-9-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrido[3,4-b]indole;ruthenium(2+);diisothiocyanate
SMILESO=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].c1ccc(-c2nccc3c4ccccc4n(-c4ccc(-c5ccc(-c6cccs6)s5)s4)c23)nc1
InChIInChI=1S/C28H17N3S3.C11H8N2O2.2CNS.Ru/c1-2-8-21-18(6-1)19-14-16-30-27(20-7-3-4-15-29-20)28(19)31(21)26-13-12-25(34-26)24-11-10-23(33-24)22-9-5-17-32-22;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h1-17H;1-7H,(H,14,15);;;/q;;2*-1;+2
InChIKeyCIWADNAXMPFLDY-UHFFFAOYSA-N
XLogP11.92
TPSA138.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.10
LogP ≤ 511.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-pyridin-2-ylpyridine-4-carboxylic acid;1-pyridin-2-yl-9-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrido[3,4-b]indole;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
2,6-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
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-[1-methyl-5-[5-(N-phenylanilino)thiophen-2-yl]pyrrol-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-(methylamino)but-1-enyl]azanide;isothiocyanate
CID 145055049
2-(4-carboxy-2-pyridinyl)-6-[4-(N-phenylanilino)-2H-pyridin-1-id-2-yl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 145055224
sodium;[(Z)-1-[5-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)thiophen-2-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);thiocyanate
CID 145155773
sodium;2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;thiocyanate
CID 145155776

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylpyridine-4-carboxylic acid;1-pyridin-2-yl-9-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrido[3,4-b]indole;ruthenium(2+);diisothiocyanate?
The IUPAC name of 2-pyridin-2-ylpyridine-4-carboxylic acid;1-pyridin-2-yl-9-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrido[3,4-b]indole;ruthenium(2+);diisothiocyanate (CID 140711314) is 2-pyridin-2-ylpyridine-4-carboxylic acid;1-pyridin-2-yl-9-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrido[3,4-b]indole;ruthenium(2+);diisothiocyanate.
What is the SMILES notation for 2-pyridin-2-ylpyridine-4-carboxylic acid;1-pyridin-2-yl-9-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrido[3,4-b]indole;ruthenium(2+);diisothiocyanate?
The canonical SMILES for 2-pyridin-2-ylpyridine-4-carboxylic acid;1-pyridin-2-yl-9-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrido[3,4-b]indole;ruthenium(2+);diisothiocyanate is O=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].c1ccc(-c2nccc3c4ccccc4n(-c4ccc(-c5ccc(-c6cccs6)s5)s4)c23)nc1.
What is the InChIKey of 2-pyridin-2-ylpyridine-4-carboxylic acid;1-pyridin-2-yl-9-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrido[3,4-b]indole;ruthenium(2+);diisothiocyanate?
The InChIKey is CIWADNAXMPFLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3S3.C11H8N2O2.2CNS.Ru/c1-2-8-21-18(6-1)19-14-16-30-27(20-7-3-4-15-29-20)28(19)31(21)26-13-12-25(34-26)24-11-10-23(33-24)22-9-5-17-32-22;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h1-17H;1-7H,(H,14,15);;;/q;;2*-1;+2.
What are the key properties of 2-pyridin-2-ylpyridine-4-carboxylic acid;1-pyridin-2-yl-9-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrido[3,4-b]indole;ruthenium(2+);diisothiocyanate?
2-pyridin-2-ylpyridine-4-carboxylic acid;1-pyridin-2-yl-9-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrido[3,4-b]indole;ruthenium(2+);diisothiocyanate has a molecular weight of 909.10 g/mol, XLogP of 11.92, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylpyridine-4-carboxylic acid;1-pyridin-2-yl-9-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrido[3,4-b]indole;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 140711314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).