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

C41H44N8O2OsS2 — CID 140655770

IUPAC4-(3,5-dihexylthiophen-2-yl)-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate
SMILESCCCCCCc1cc(CCCCCC)c(-c2ccnc(-c3nc(C)n[n-]3)c2)s1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Os+2]
InChIInChI=1S/C24H33N4S.C16H11N3O2.CNS.Os/c1-4-6-8-10-12-19-16-21(13-11-9-7-5-2)29-23(19)20-14-15-25-22(17-20)24-26-18(3)27-28-24;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;/h14-17H,4-13H2,1-3H3;1-10H,(H,20,21);;/q-1;;-1;+2
InChIKeyBBRJHKWFMKYYMA-UHFFFAOYSA-N
MW935.22 g/mol
LogP10.34
Rot. Bonds15

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

4-(3,5-dihexylthiophen-2-yl)-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate (PubChem CID 140655770) has the molecular formula C41H44N8O2OsS2 and a molecular weight of 935.22 g/mol. Its IUPAC name is 4-(3,5-dihexylthiophen-2-yl)-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate.

Molecular Properties

Compound Name4-(3,5-dihexylthiophen-2-yl)-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate
PubChem CID140655770
Molecular FormulaC41H44N8O2OsS2
Molecular Weight935.22 g/mol
Exact Mass936.26
IUPAC Name4-(3,5-dihexylthiophen-2-yl)-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate
SMILESCCCCCCc1cc(CCCCCC)c(-c2ccnc(-c3nc(C)n[n-]3)c2)s1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Os+2]
InChIInChI=1S/C24H33N4S.C16H11N3O2.CNS.Os/c1-4-6-8-10-12-19-16-21(13-11-9-7-5-2)29-23(19)20-14-15-25-22(17-20)24-26-18(3)27-28-24;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;/h14-17H,4-13H2,1-3H3;1-10H,(H,20,21);;/q-1;;-1;+2
InChIKeyBBRJHKWFMKYYMA-UHFFFAOYSA-N
XLogP10.34
TPSA151.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.22
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 145155775
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;9-[5-[5-[2-[4-[5-[5-(3,6-diheptylcarbazol-9-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]-3,6-diheptylcarbazole;ruthenium(2+);diisothiocyanate
CID 140582319
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-pentadecoxy-2-(4-pentadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
CID 145025302
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
CID 145025270
2-[4-formyloxy-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 140822285
4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(E)-2-isocyano-3-[5-[2-[4-[5-[(E)-2-isocyanoethenyl]thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]thiophen-2-yl]prop-2-enoic acid;ruthenium(2+);isothiocyanate
CID 140687278
2-[4-(4-carboxyphenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylic acid
CID 102183000
2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(5-hexylsulfanylthiophen-2-yl)-2-pyridinyl]-4-(5-methylthiophen-2-yl)pyridine;ruthenium(2+);diisothiocyanate
CID 159903811
2-pyridin-2-ylpyridine-4-carboxylic acid;dihydrochloride
CID 91928344
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium
CID 14951635
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;osmium;bis(2-pyridin-2-ylpyridine)
CID 162025014
4-[2-(3,5-dioctylthiophen-2-yl)ethynyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
CID 153435287

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dihexylthiophen-2-yl)-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate?
The IUPAC name of 4-(3,5-dihexylthiophen-2-yl)-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate (CID 140655770) is 4-(3,5-dihexylthiophen-2-yl)-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate.
What is the SMILES notation for 4-(3,5-dihexylthiophen-2-yl)-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate?
The canonical SMILES for 4-(3,5-dihexylthiophen-2-yl)-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate is CCCCCCc1cc(CCCCCC)c(-c2ccnc(-c3nc(C)n[n-]3)c2)s1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Os+2].
What is the InChIKey of 4-(3,5-dihexylthiophen-2-yl)-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate?
The InChIKey is BBRJHKWFMKYYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N4S.C16H11N3O2.CNS.Os/c1-4-6-8-10-12-19-16-21(13-11-9-7-5-2)29-23(19)20-14-15-25-22(17-20)24-26-18(3)27-28-24;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;/h14-17H,4-13H2,1-3H3;1-10H,(H,20,21);;/q-1;;-1;+2.
What are the key properties of 4-(3,5-dihexylthiophen-2-yl)-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate?
4-(3,5-dihexylthiophen-2-yl)-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate has a molecular weight of 935.22 g/mol, XLogP of 10.34, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dihexylthiophen-2-yl)-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate is sourced from PubChem (CID 140655770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).