2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-(4-pentylphenyl)pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate

C36H32N8O2RuS — CID 140701047

IUPAC2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-(4-pentylphenyl)pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
SMILESCCCCCc1ccc(-c2ccnc(-c3nc(C)n[n-]3)c2)cc1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C19H21N4.C16H11N3O2.CNS.Ru/c1-3-4-5-6-15-7-9-16(10-8-15)17-11-12-20-18(13-17)19-21-14(2)22-23-19;20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;2-1-3;/h7-13H,3-6H2,1-2H3;1-10H,(H,20,21);;/q-1;;-1;+2
InChIKeyHXIFOIHECKJWTG-UHFFFAOYSA-N
MW741.84 g/mol
LogP7.76
Rot. Bonds9

About 2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-(4-pentylphenyl)pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate

2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-(4-pentylphenyl)pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (PubChem CID 140701047) has the molecular formula C36H32N8O2RuS and a molecular weight of 741.84 g/mol. Its IUPAC name is 2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-(4-pentylphenyl)pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.

Molecular Properties

Compound Name2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-(4-pentylphenyl)pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
PubChem CID140701047
Molecular FormulaC36H32N8O2RuS
Molecular Weight741.84 g/mol
Exact Mass742.14
IUPAC Name2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-(4-pentylphenyl)pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
SMILESCCCCCc1ccc(-c2ccnc(-c3nc(C)n[n-]3)c2)cc1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C19H21N4.C16H11N3O2.CNS.Ru/c1-3-4-5-6-15-7-9-16(10-8-15)17-11-12-20-18(13-17)19-21-14(2)22-23-19;20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;2-1-3;/h7-13H,3-6H2,1-2H3;1-10H,(H,20,21);;/q-1;;-1;+2
InChIKeyHXIFOIHECKJWTG-UHFFFAOYSA-N
XLogP7.76
TPSA151.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.84
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-(4-pentylphenyl)pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?
The IUPAC name of 2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-(4-pentylphenyl)pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate (CID 140701047) is 2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-(4-pentylphenyl)pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate.
What is the SMILES notation for 2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-(4-pentylphenyl)pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?
The canonical SMILES for 2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-(4-pentylphenyl)pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is CCCCCc1ccc(-c2ccnc(-c3nc(C)n[n-]3)c2)cc1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2].
What is the InChIKey of 2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-(4-pentylphenyl)pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?
The InChIKey is HXIFOIHECKJWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N4.C16H11N3O2.CNS.Ru/c1-3-4-5-6-15-7-9-16(10-8-15)17-11-12-20-18(13-17)19-21-14(2)22-23-19;20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;2-1-3;/h7-13H,3-6H2,1-2H3;1-10H,(H,20,21);;/q-1;;-1;+2.
What are the key properties of 2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-(4-pentylphenyl)pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate?
2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-(4-pentylphenyl)pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate has a molecular weight of 741.84 g/mol, XLogP of 7.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-4-(4-pentylphenyl)pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140701047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).