(E)-3-[2-[4-[(E)-2-carboxyethenyl]-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate

C60H60N6O4RuS6 — CID 59129724

About (E)-3-[2-[4-[(E)-2-carboxyethenyl]-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate

(E)-3-[2-[4-[(E)-2-carboxyethenyl]-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate (PubChem CID 59129724) has the molecular formula C60H60N6O4RuS6 and a molecular weight of 1222.65 g/mol. Its IUPAC name is (E)-3-[2-[4-[(E)-2-carboxyethenyl]-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate.

Molecular Properties

• Compound Name: (E)-3-[2-[4-[(E)-2-carboxyethenyl]-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
• PubChem CID: 59129724
• Molecular Formula: C60H60N6O4RuS6
• Molecular Weight: 1222.65 g/mol
• Exact Mass: 1222.20
• IUPAC Name: (E)-3-[2-[4-[(E)-2-carboxyethenyl]-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
• SMILES: CCCCCCCCc1ccc(-c2ccc(-c3ccnc(-c4cc(-c5ccc(-c6ccc(CCCCCCCC)s6)s5)ccn4)c3)s2)s1.O=C(O)/C=C/c1ccnc(-c2cc(/C=C/C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C42H48N2S4.C16H12N2O4.2CNS.Ru/c1-3-5-7-9-11-13-15-33-17-19-39(45-33)41-23-21-37(47-41)31-25-27-43-35(29-31)36-30-32(26-28-44-36)38-22-24-42(48-38)40-20-18-34(46-40)16-14-12-10-8-6-4-2;19-15(20)3-1-11-5-7-17-13(9-11)14-10-12(6-8-18-14)2-4-16(21)22;2*2-1-3;/h17-30H,3-16H2,1-2H3;1-10H,(H,19,20)(H,21,22);;;/q;;2*-1;+2/b;3-1+,4-2+
• InChIKey: NDBGKRVTJDPCNY-AIRIEJJJSA-N
• XLogP: 18.52
• TPSA: 170.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.65
LogP ≤ 5	18.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-carboxyethenyl]-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?

The IUPAC name of (E)-3-[2-[4-[(E)-2-carboxyethenyl]-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate (CID 59129724) is (E)-3-[2-[4-[(E)-2-carboxyethenyl]-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate.

What is the SMILES notation for (E)-3-[2-[4-[(E)-2-carboxyethenyl]-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?

The canonical SMILES for (E)-3-[2-[4-[(E)-2-carboxyethenyl]-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate is CCCCCCCCc1ccc(-c2ccc(-c3ccnc(-c4cc(-c5ccc(-c6ccc(CCCCCCCC)s6)s5)ccn4)c3)s2)s1.O=C(O)/C=C/c1ccnc(-c2cc(/C=C/C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].

What is the InChIKey of (E)-3-[2-[4-[(E)-2-carboxyethenyl]-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?

The InChIKey is NDBGKRVTJDPCNY-AIRIEJJJSA-N. The full InChI is InChI=1S/C42H48N2S4.C16H12N2O4.2CNS.Ru/c1-3-5-7-9-11-13-15-33-17-19-39(45-33)41-23-21-37(47-41)31-25-27-43-35(29-31)36-30-32(26-28-44-36)38-22-24-42(48-38)40-20-18-34(46-40)16-14-12-10-8-6-4-2;19-15(20)3-1-11-5-7-17-13(9-11)14-10-12(6-8-18-14)2-4-16(21)22;2*2-1-3;/h17-30H,3-16H2,1-2H3;1-10H,(H,19,20)(H,21,22);;;/q;;2*-1;+2/b;3-1+,4-2+;;;.

What are the key properties of (E)-3-[2-[4-[(E)-2-carboxyethenyl]-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?

(E)-3-[2-[4-[(E)-2-carboxyethenyl]-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate has a molecular weight of 1222.65 g/mol, XLogP of 18.52, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[4-[(E)-2-carboxyethenyl]-2-pyridinyl]-4-pyridinyl]prop-2-enoic acid;4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 59129724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).