4-[(E)-2-[2-[4-[(E)-2-(4-benzhydrylphenyl)ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-N,N-diphenylaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate

C64H47N7O2RuS2 — CID 140822197

About 4-[(E)-2-[2-[4-[(E)-2-(4-benzhydrylphenyl)ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-N,N-diphenylaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate

4-[(E)-2-[2-[4-[(E)-2-(4-benzhydrylphenyl)ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-N,N-diphenylaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate (PubChem CID 140822197) has the molecular formula C64H47N7O2RuS2 and a molecular weight of 1111.33 g/mol. Its IUPAC name is 4-[(E)-2-[2-[4-[(E)-2-(4-benzhydrylphenyl)ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-N,N-diphenylaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate.

Molecular Properties

• Compound Name: 4-[(E)-2-[2-[4-[(E)-2-(4-benzhydrylphenyl)ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-N,N-diphenylaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
• PubChem CID: 140822197
• Molecular Formula: C64H47N7O2RuS2
• Molecular Weight: 1111.33 g/mol
• Exact Mass: 1111.23
• IUPAC Name: 4-[(E)-2-[2-[4-[(E)-2-(4-benzhydrylphenyl)ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-N,N-diphenylaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
• SMILES: C(=C/c1ccnc(-c2cc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccn2)c1)\c1ccc(C(c2ccccc2)c2ccccc2)cc1.O=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C51H39N3.C11H8N2O2.2CNS.Ru/c1-5-13-43(14-6-1)51(44-15-7-2-8-16-44)45-29-25-39(26-30-45)21-23-41-33-35-52-49(37-41)50-38-42(34-36-53-50)24-22-40-27-31-48(32-28-40)54(46-17-9-3-10-18-46)47-19-11-4-12-20-47;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h1-38,51H;1-7H,(H,14,15);;;/q;;2*-1;+2/b23-21+,24-22+
• InChIKey: GMQLAUCFIYKQJL-CXZOOTTRSA-N
• XLogP: 16.29
• TPSA: 136.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.33
LogP ≤ 5	16.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-[4-[(E)-2-(4-benzhydrylphenyl)ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-N,N-diphenylaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?

The IUPAC name of 4-[(E)-2-[2-[4-[(E)-2-(4-benzhydrylphenyl)ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-N,N-diphenylaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate (CID 140822197) is 4-[(E)-2-[2-[4-[(E)-2-(4-benzhydrylphenyl)ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-N,N-diphenylaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate.

What is the SMILES notation for 4-[(E)-2-[2-[4-[(E)-2-(4-benzhydrylphenyl)ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-N,N-diphenylaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?

The canonical SMILES for 4-[(E)-2-[2-[4-[(E)-2-(4-benzhydrylphenyl)ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-N,N-diphenylaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate is C(=C/c1ccnc(-c2cc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccn2)c1)\c1ccc(C(c2ccccc2)c2ccccc2)cc1.O=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].

What is the InChIKey of 4-[(E)-2-[2-[4-[(E)-2-(4-benzhydrylphenyl)ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-N,N-diphenylaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?

The InChIKey is GMQLAUCFIYKQJL-CXZOOTTRSA-N. The full InChI is InChI=1S/C51H39N3.C11H8N2O2.2CNS.Ru/c1-5-13-43(14-6-1)51(44-15-7-2-8-16-44)45-29-25-39(26-30-45)21-23-41-33-35-52-49(37-41)50-38-42(34-36-53-50)24-22-40-27-31-48(32-28-40)54(46-17-9-3-10-18-46)47-19-11-4-12-20-47;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h1-38,51H;1-7H,(H,14,15);;;/q;;2*-1;+2/b23-21+,24-22+;;;;.

What are the key properties of 4-[(E)-2-[2-[4-[(E)-2-(4-benzhydrylphenyl)ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-N,N-diphenylaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?

4-[(E)-2-[2-[4-[(E)-2-(4-benzhydrylphenyl)ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-N,N-diphenylaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate has a molecular weight of 1111.33 g/mol, XLogP of 16.29, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[2-[4-[(E)-2-(4-benzhydrylphenyl)ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-N,N-diphenylaniline;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 140822197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).