N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate

C53H57F3N8RuS — CID 140701022

IUPACN,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate
SMILESCCCCCc1ccc(N(c2ccc(CCCCC)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.CCc1ccnc(-c2cc(CC)cc(-c3cc(CC)ccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C31H34F3N4.C21H23N3.CNS.Ru/c1-3-5-7-9-23-11-15-25(16-12-23)38(26-17-13-24(14-18-26)10-8-6-4-2)27-19-20-35-28(21-27)29-22-30(37-36-29)31(32,33)34;1-4-15-7-9-22-18(11-15)20-13-17(6-3)14-21(24-20)19-12-16(5-2)8-10-23-19;2-1-3;/h11-22H,3-10H2,1-2H3;7-14H,4-6H2,1-3H3;;/q-1;;-1;+2
InChIKeyNRNKHMYOEPGKTP-UHFFFAOYSA-N
MW996.23 g/mol
LogP14.60
Rot. Bonds17

About N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate

N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate (PubChem CID 140701022) has the molecular formula C53H57F3N8RuS and a molecular weight of 996.23 g/mol. Its IUPAC name is N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

Compound NameN,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate
PubChem CID140701022
Molecular FormulaC53H57F3N8RuS
Molecular Weight996.23 g/mol
Exact Mass996.34
IUPAC NameN,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate
SMILESCCCCCc1ccc(N(c2ccc(CCCCC)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.CCc1ccnc(-c2cc(CC)cc(-c3cc(CC)ccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C31H34F3N4.C21H23N3.CNS.Ru/c1-3-5-7-9-23-11-15-25(16-12-23)38(26-17-13-24(14-18-26)10-8-6-4-2)27-19-20-35-28(21-27)29-22-30(37-36-29)31(32,33)34;1-4-15-7-9-22-18(11-15)20-13-17(6-3)14-21(24-20)19-12-16(5-2)8-10-23-19;2-1-3;/h11-22H,3-10H2,1-2H3;7-14H,4-6H2,1-3H3;;/q-1;;-1;+2
InChIKeyNRNKHMYOEPGKTP-UHFFFAOYSA-N
XLogP14.60
TPSA104.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.23
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Bis(3,5-dimethylpyrazol-1-ide);2-(5-methylpyrazol-2-id-3-yl)pyridine;bis(platinum(2+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
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Bis(2-[5-methyl-3-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);2-pyridin-2-ylpyridine;ruthenium(2+)
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CID 58510484
CID 58510484
2-[2-Methyl-4-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58510488

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate?
The IUPAC name of N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate (CID 140701022) is N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate.
What is the SMILES notation for N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate?
The canonical SMILES for N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate is CCCCCc1ccc(N(c2ccc(CCCCC)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.CCc1ccnc(-c2cc(CC)cc(-c3cc(CC)ccn3)n2)c1.[N-]=C=S.[Ru+2].
What is the InChIKey of N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate?
The InChIKey is NRNKHMYOEPGKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N4.C21H23N3.CNS.Ru/c1-3-5-7-9-23-11-15-25(16-12-23)38(26-17-13-24(14-18-26)10-8-6-4-2)27-19-20-35-28(21-27)29-22-30(37-36-29)31(32,33)34;1-4-15-7-9-22-18(11-15)20-13-17(6-3)14-21(24-20)19-12-16(5-2)8-10-23-19;2-1-3;/h11-22H,3-10H2,1-2H3;7-14H,4-6H2,1-3H3;;/q-1;;-1;+2.
What are the key properties of N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate?
N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 996.23 g/mol, XLogP of 14.60, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140701022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).