2-[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]indol-9-yl]acetic acid;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate

C50H34N8O4RuS4 — CID 140711389

IUPAC2-[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]indol-9-yl]acetic acid;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
SMILESCn1c2ccc(/C=C/c3cccs3)cc2c2cc(-c3cc4c5cc(/C=C/c6cccs6)ccc5n(CC(=O)O)c4cn3)ncc21.O=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C37H26N4O2S2.C11H8N2O2.2CNS.Ru/c1-40-33-12-8-23(6-10-25-4-2-14-44-25)16-27(33)29-18-31(38-20-35(29)40)32-19-30-28-17-24(7-11-26-5-3-15-45-26)9-13-34(28)41(22-37(42)43)36(30)21-39-32;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h2-21H,22H2,1H3,(H,42,43);1-7H,(H,14,15);;;/q;;2*-1;+2/b10-6+,11-7+;;;;
InChIKeyGAQDWGNIWHGMFA-JOPSTGHJSA-N
MW1040.21 g/mol
LogP12.60
Rot. Bonds9

About 2-[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]indol-9-yl]acetic acid;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate

2-[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]indol-9-yl]acetic acid;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate (PubChem CID 140711389) has the molecular formula C50H34N8O4RuS4 and a molecular weight of 1040.21 g/mol. Its IUPAC name is 2-[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]indol-9-yl]acetic acid;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Name2-[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]indol-9-yl]acetic acid;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
PubChem CID140711389
Molecular FormulaC50H34N8O4RuS4
Molecular Weight1040.21 g/mol
Exact Mass1040.06
IUPAC Name2-[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]indol-9-yl]acetic acid;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
SMILESCn1c2ccc(/C=C/c3cccs3)cc2c2cc(-c3cc4c5cc(/C=C/c6cccs6)ccc5n(CC(=O)O)c4cn3)ncc21.O=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C37H26N4O2S2.C11H8N2O2.2CNS.Ru/c1-40-33-12-8-23(6-10-25-4-2-14-44-25)16-27(33)29-18-31(38-20-35(29)40)32-19-30-28-17-24(7-11-26-5-3-15-45-26)9-13-34(28)41(22-37(42)43)36(30)21-39-32;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h2-21H,22H2,1H3,(H,42,43);1-7H,(H,14,15);;;/q;;2*-1;+2/b10-6+,11-7+;;;;
InChIKeyGAQDWGNIWHGMFA-JOPSTGHJSA-N
XLogP12.60
TPSA180.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.21
LogP ≤ 512.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[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]indol-9-yl]acetic acid;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 2-[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]indol-9-yl]acetic acid;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The IUPAC name of 2-[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]indol-9-yl]acetic acid;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate (CID 140711389) is 2-[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]indol-9-yl]acetic acid;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate.
What is the SMILES notation for 2-[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]indol-9-yl]acetic acid;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The canonical SMILES for 2-[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]indol-9-yl]acetic acid;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate is Cn1c2ccc(/C=C/c3cccs3)cc2c2cc(-c3cc4c5cc(/C=C/c6cccs6)ccc5n(CC(=O)O)c4cn3)ncc21.O=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].
What is the InChIKey of 2-[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]indol-9-yl]acetic acid;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The InChIKey is GAQDWGNIWHGMFA-JOPSTGHJSA-N. The full InChI is InChI=1S/C37H26N4O2S2.C11H8N2O2.2CNS.Ru/c1-40-33-12-8-23(6-10-25-4-2-14-44-25)16-27(33)29-18-31(38-20-35(29)40)32-19-30-28-17-24(7-11-26-5-3-15-45-26)9-13-34(28)41(22-37(42)43)36(30)21-39-32;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h2-21H,22H2,1H3,(H,42,43);1-7H,(H,14,15);;;/q;;2*-1;+2/b10-6+,11-7+;;;;.
What are the key properties of 2-[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]indol-9-yl]acetic acid;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
2-[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]indol-9-yl]acetic acid;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate has a molecular weight of 1040.21 g/mol, XLogP of 12.60, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]indol-9-yl]acetic acid;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 140711389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).