9-methyl-3-[9-methyl-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indol-3-yl]-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate

C49H34N8O2RuS4 — CID 140711348

IUPAC9-methyl-3-[9-methyl-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indol-3-yl]-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
SMILESCn1c2ccc(/C=C/c3cccs3)cc2c2cc(-c3cc4c5cc(/C=C/c6cccs6)ccc5n(C)c4cn3)ncc21.O=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C36H26N4S2.C11H8N2O2.2CNS.Ru/c1-39-33-13-9-23(7-11-25-5-3-15-41-25)17-27(33)29-19-31(37-21-35(29)39)32-20-30-28-18-24(8-12-26-6-4-16-42-26)10-14-34(28)40(2)36(30)22-38-32;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h3-22H,1-2H3;1-7H,(H,14,15);;;/q;;2*-1;+2/b11-7+,12-8+;;;;
InChIKeyRWLWGCZDUXZAJJ-SZGBNCFISA-N
MW996.20 g/mol
LogP13.05
Rot. Bonds7

About 9-methyl-3-[9-methyl-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indol-3-yl]-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate

9-methyl-3-[9-methyl-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indol-3-yl]-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate (PubChem CID 140711348) has the molecular formula C49H34N8O2RuS4 and a molecular weight of 996.20 g/mol. Its IUPAC name is 9-methyl-3-[9-methyl-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indol-3-yl]-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Name9-methyl-3-[9-methyl-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indol-3-yl]-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
PubChem CID140711348
Molecular FormulaC49H34N8O2RuS4
Molecular Weight996.20 g/mol
Exact Mass996.07
IUPAC Name9-methyl-3-[9-methyl-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indol-3-yl]-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
SMILESCn1c2ccc(/C=C/c3cccs3)cc2c2cc(-c3cc4c5cc(/C=C/c6cccs6)ccc5n(C)c4cn3)ncc21.O=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C36H26N4S2.C11H8N2O2.2CNS.Ru/c1-39-33-13-9-23(7-11-25-5-3-15-41-25)17-27(33)29-19-31(37-21-35(29)39)32-20-30-28-18-24(8-12-26-6-4-16-42-26)10-14-34(28)40(2)36(30)22-38-32;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h3-22H,1-2H3;1-7H,(H,14,15);;;/q;;2*-1;+2/b11-7+,12-8+;;;;
InChIKeyRWLWGCZDUXZAJJ-SZGBNCFISA-N
XLogP13.05
TPSA143.32 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.20
LogP ≤ 513.05
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 9-methyl-3-[9-methyl-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indol-3-yl]-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-[9-methyl-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indol-3-yl]-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The IUPAC name of 9-methyl-3-[9-methyl-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indol-3-yl]-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate (CID 140711348) is 9-methyl-3-[9-methyl-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indol-3-yl]-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate.
What is the SMILES notation for 9-methyl-3-[9-methyl-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indol-3-yl]-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The canonical SMILES for 9-methyl-3-[9-methyl-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indol-3-yl]-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate is Cn1c2ccc(/C=C/c3cccs3)cc2c2cc(-c3cc4c5cc(/C=C/c6cccs6)ccc5n(C)c4cn3)ncc21.O=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].
What is the InChIKey of 9-methyl-3-[9-methyl-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indol-3-yl]-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The InChIKey is RWLWGCZDUXZAJJ-SZGBNCFISA-N. The full InChI is InChI=1S/C36H26N4S2.C11H8N2O2.2CNS.Ru/c1-39-33-13-9-23(7-11-25-5-3-15-41-25)17-27(33)29-19-31(37-21-35(29)39)32-20-30-28-18-24(8-12-26-6-4-16-42-26)10-14-34(28)40(2)36(30)22-38-32;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h3-22H,1-2H3;1-7H,(H,14,15);;;/q;;2*-1;+2/b11-7+,12-8+;;;;.
What are the key properties of 9-methyl-3-[9-methyl-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indol-3-yl]-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
9-methyl-3-[9-methyl-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indol-3-yl]-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate has a molecular weight of 996.20 g/mol, XLogP of 13.05, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-[9-methyl-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indol-3-yl]-6-[(E)-2-thiophen-2-ylethenyl]pyrido[3,4-b]indole;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 140711348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).