(E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-pyrrol-1-id-2-ylpyridine;ruthenium(2+);isothiocyanate

C39H33N7O2RuS2 — CID 140687227

About (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-pyrrol-1-id-2-ylpyridine;ruthenium(2+);isothiocyanate

(E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-pyrrol-1-id-2-ylpyridine;ruthenium(2+);isothiocyanate (PubChem CID 140687227) has the molecular formula C39H33N7O2RuS2 and a molecular weight of 796.94 g/mol. Its IUPAC name is (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-pyrrol-1-id-2-ylpyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-pyrrol-1-id-2-ylpyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 140687227
• Molecular Formula: C39H33N7O2RuS2
• Molecular Weight: 796.94 g/mol
• Exact Mass: 797.12
• IUPAC Name: (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-pyrrol-1-id-2-ylpyridine;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1ccsc1-c1ccnc(-c2ccc[n-]2)c1.[C-]#[N+]/C(=C/c1cc(-c2ccccn2)nc(-c2ccccn2)c1)C(=O)O.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C19H12N4O2.C19H21N2S.CNS.Ru/c1-20-18(19(24)25)12-13-10-16(14-6-2-4-8-21-14)23-17(11-13)15-7-3-5-9-22-15;1-2-3-4-5-7-15-10-13-22-19(15)16-9-12-21-18(14-16)17-8-6-11-20-17;2-1-3;/h2-12H,(H,24,25);6,8-14H,2-5,7H2,1H3;;/q;2*-1;+2/b18-12+
• InChIKey: IZKKWQLIAMGADF-KMDBKMSFSA-N
• XLogP: 9.76
• TPSA: 129.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.94
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-pyrrol-1-id-2-ylpyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-pyrrol-1-id-2-ylpyridine;ruthenium(2+);isothiocyanate (CID 140687227) is (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-pyrrol-1-id-2-ylpyridine;ruthenium(2+);isothiocyanate.

What is the SMILES notation for (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-pyrrol-1-id-2-ylpyridine;ruthenium(2+);isothiocyanate?

The canonical SMILES for (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-pyrrol-1-id-2-ylpyridine;ruthenium(2+);isothiocyanate is CCCCCCc1ccsc1-c1ccnc(-c2ccc[n-]2)c1.[C-]#[N+]/C(=C/c1cc(-c2ccccn2)nc(-c2ccccn2)c1)C(=O)O.[N-]=C=S.[Ru+2].

What is the InChIKey of (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-pyrrol-1-id-2-ylpyridine;ruthenium(2+);isothiocyanate?

The InChIKey is IZKKWQLIAMGADF-KMDBKMSFSA-N. The full InChI is InChI=1S/C19H12N4O2.C19H21N2S.CNS.Ru/c1-20-18(19(24)25)12-13-10-16(14-6-2-4-8-21-14)23-17(11-13)15-7-3-5-9-22-15;1-2-3-4-5-7-15-10-13-22-19(15)16-9-12-21-18(14-16)17-8-6-11-20-17;2-1-3;/h2-12H,(H,24,25);6,8-14H,2-5,7H2,1H3;;/q;2*-1;+2/b18-12+;;;.

What are the key properties of (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-pyrrol-1-id-2-ylpyridine;ruthenium(2+);isothiocyanate?

(E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-pyrrol-1-id-2-ylpyridine;ruthenium(2+);isothiocyanate has a molecular weight of 796.94 g/mol, XLogP of 9.76, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-pyrrol-1-id-2-ylpyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140687227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).