(E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-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

C45H32F3N9O4RuS3 — CID 140687303

About (E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-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-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-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 140687303) has the molecular formula C45H32F3N9O4RuS3 and a molecular weight of 1017.07 g/mol. Its IUPAC name is (E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-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-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-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: 140687303
• Molecular Formula: C45H32F3N9O4RuS3
• Molecular Weight: 1017.07 g/mol
• Exact Mass: 1017.07
• IUPAC Name: (E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-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(-c3nc4ccccc4s3)n2)c1)C(=O)O.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C25H13N5O4S.C19H19F3N3S.CNS.Ru/c1-26-20(24(31)32)10-14-7-8-28-17(9-14)18-11-15(13-21(27-2)25(33)34)12-19(29-18)23-30-16-5-3-4-6-22(16)35-23;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;/h3-13H,(H,31,32)(H,33,34);7-12H,2-6H2,1H3;;/q;2*-1;+2/b20-10+,21-13+
• InChIKey: AITQRRRQMWJCBE-PKHGGAKJSA-N
• XLogP: 11.74
• TPSA: 184.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.07
LogP ≤ 5	11.74
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-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-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-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-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 140687303) is (E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-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-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-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-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-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(-c3nc4ccccc4s3)n2)c1)C(=O)O.[N-]=C=S.[Ru+2].

What is the InChIKey of (E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-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 AITQRRRQMWJCBE-PKHGGAKJSA-N. The full InChI is InChI=1S/C25H13N5O4S.C19H19F3N3S.CNS.Ru/c1-26-20(24(31)32)10-14-7-8-28-17(9-14)18-11-15(13-21(27-2)25(33)34)12-19(29-18)23-30-16-5-3-4-6-22(16)35-23;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;/h3-13H,(H,31,32)(H,33,34);7-12H,2-6H2,1H3;;/q;2*-1;+2/b20-10+,21-13+;;;.

What are the key properties of (E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-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-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-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 1017.07 g/mol, XLogP of 11.74, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-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 140687303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).