(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C51H45F3N10O4RuS2 — CID 140687402

About (E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 140687402) has the molecular formula C51H45F3N10O4RuS2 and a molecular weight of 1084.18 g/mol. Its IUPAC name is (E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: (E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• PubChem CID: 140687402
• Molecular Formula: C51H45F3N10O4RuS2
• Molecular Weight: 1084.18 g/mol
• Exact Mass: 1084.21
• IUPAC Name: (E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
• SMILES: CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.[C-]#[N+]/C(=C/c1ccnc(-c2cc(/C=C(/[N+]#[C-])C(=O)O)cc(-c3nc4ccccc4n3CCCCCC)n2)c1)C(=O)O.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C31H26N6O4.C19H19F3N3S.CNS.Ru/c1-4-5-6-9-14-37-28-11-8-7-10-22(28)36-29(37)25-18-21(19-27(33-3)31(40)41)17-24(35-25)23-15-20(12-13-34-23)16-26(32-2)30(38)39;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2-1-3;/h7-8,10-13,15-19H,4-6,9,14H2,1H3,(H,38,39)(H,40,41);7-12H,2-6H2,1H3;;/q;2*-1;+2/b26-16+,27-19+
• InChIKey: YWHYPZOPKLWQFS-FQRSDAAWSA-N
• XLogP: 13.06
• TPSA: 189.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.18
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The IUPAC name of (E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 140687402) is (E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

What is the SMILES notation for (E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The canonical SMILES for (E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.[C-]#[N+]/C(=C/c1ccnc(-c2cc(/C=C(/[N+]#[C-])C(=O)O)cc(-c3nc4ccccc4n3CCCCCC)n2)c1)C(=O)O.[N-]=C=S.[Ru+2].

What is the InChIKey of (E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

The InChIKey is YWHYPZOPKLWQFS-FQRSDAAWSA-N. The full InChI is InChI=1S/C31H26N6O4.C19H19F3N3S.CNS.Ru/c1-4-5-6-9-14-37-28-11-8-7-10-22(28)36-29(37)25-18-21(19-27(33-3)31(40)41)17-24(35-25)23-15-20(12-13-34-23)16-26(32-2)30(38)39;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2-1-3;/h7-8,10-13,15-19H,4-6,9,14H2,1H3,(H,38,39)(H,40,41);7-12H,2-6H2,1H3;;/q;2*-1;+2/b26-16+,27-19+;;;.

What are the key properties of (E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?

(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 1084.18 g/mol, XLogP of 13.06, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140687402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).