4-(2,6-dimethylphenyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+)

C39H30F6N8O3Ru — CID 153445746

IUPAC4-(2,6-dimethylphenyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+)
SMILESCOc1ccnc(-c2cc(OC)cc(-c3cc(OC)ccn3)n2)c1.Cc1cccc(C)c1-c1cc(-c2cc(C(F)(F)F)n[n-]2)nc(-c2cc(C(F)(F)F)n[n-]2)c1.[Ru+2]
InChIInChI=1S/C21H13F6N5.C18H17N3O3.Ru/c1-10-4-3-5-11(2)19(10)12-6-13(15-8-17(31-29-15)20(22,23)24)28-14(7-12)16-9-18(32-30-16)21(25,26)27;1-22-12-4-6-19-15(8-12)17-10-14(24-3)11-18(21-17)16-9-13(23-2)5-7-20-16;/h3-9H,1-2H3;4-11H,1-3H3;/q-2;;+2
InChIKeyNSMAEFFOTNPBQQ-UHFFFAOYSA-N
MW873.78 g/mol
LogP8.67
Rot. Bonds8

About 4-(2,6-dimethylphenyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+)

4-(2,6-dimethylphenyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+) (PubChem CID 153445746) has the molecular formula C39H30F6N8O3Ru and a molecular weight of 873.78 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+).

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+)
PubChem CID153445746
Molecular FormulaC39H30F6N8O3Ru
Molecular Weight873.78 g/mol
Exact Mass874.14
IUPAC Name4-(2,6-dimethylphenyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+)
SMILESCOc1ccnc(-c2cc(OC)cc(-c3cc(OC)ccn3)n2)c1.Cc1cccc(C)c1-c1cc(-c2cc(C(F)(F)F)n[n-]2)nc(-c2cc(C(F)(F)F)n[n-]2)c1.[Ru+2]
InChIInChI=1S/C21H13F6N5.C18H17N3O3.Ru/c1-10-4-3-5-11(2)19(10)12-6-13(15-8-17(31-29-15)20(22,23)24)28-14(7-12)16-9-18(32-30-16)21(25,26)27;1-22-12-4-6-19-15(8-12)17-10-14(24-3)11-18(21-17)16-9-13(23-2)5-7-20-16;/h3-9H,1-2H3;4-11H,1-3H3;/q-2;;+2
InChIKeyNSMAEFFOTNPBQQ-UHFFFAOYSA-N
XLogP8.67
TPSA133.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.78
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3,4-Bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
CID 20807371
2-[3,4-Bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methoxypyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
CID 20807372
2,6-Bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+)
CID 140692180
2-(2,4-Difluorobenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+)
CID 140692225
3,6-Ditert-butyl-9-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]carbazole;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
CID 140700986
N,N-bis(4-pentylphenyl)-2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridin-4-amine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
CID 140700991
N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
CID 140701046
N,N-bis(4-tert-butylphenyl)-4-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]aniline;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
CID 140701066
3,6-Ditert-butyl-9-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]carbazole;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
CID 140701117
N,N-bis(4-pentylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
CID 140701148
N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
CID 140701169
4-(3,5-Dihexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[2-[4-formyloxy-6-[4-(2-naphthalen-1-ylethynyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
CID 140780294

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+)?
The IUPAC name of 4-(2,6-dimethylphenyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+) (CID 153445746) is 4-(2,6-dimethylphenyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+).
What is the SMILES notation for 4-(2,6-dimethylphenyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+)?
The canonical SMILES for 4-(2,6-dimethylphenyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+) is COc1ccnc(-c2cc(OC)cc(-c3cc(OC)ccn3)n2)c1.Cc1cccc(C)c1-c1cc(-c2cc(C(F)(F)F)n[n-]2)nc(-c2cc(C(F)(F)F)n[n-]2)c1.[Ru+2].
What is the InChIKey of 4-(2,6-dimethylphenyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+)?
The InChIKey is NSMAEFFOTNPBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6N5.C18H17N3O3.Ru/c1-10-4-3-5-11(2)19(10)12-6-13(15-8-17(31-29-15)20(22,23)24)28-14(7-12)16-9-18(32-30-16)21(25,26)27;1-22-12-4-6-19-15(8-12)17-10-14(24-3)11-18(21-17)16-9-13(23-2)5-7-20-16;/h3-9H,1-2H3;4-11H,1-3H3;/q-2;;+2.
What are the key properties of 4-(2,6-dimethylphenyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+)?
4-(2,6-dimethylphenyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+) has a molecular weight of 873.78 g/mol, XLogP of 8.67, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+) is sourced from PubChem (CID 153445746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).