N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate

C60H51F3N8O6RuS — CID 153445599

IUPACN,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccc(-c4cc(C(F)(F)F)n[n-]4)nc3)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C35H34F3N4.C24H17N3O6.CNS.Ru/c1-33(2,3)25-10-16-28(17-11-25)42(29-18-12-26(13-19-29)34(4,5)6)27-14-7-23(8-15-27)24-9-20-30(39-22-24)31-21-32(41-40-31)35(36,37)38;28-15-31-8-3-18-1-6-25-21(11-18)23-13-20(5-10-33-17-30)14-24(27-23)22-12-19(2-7-26-22)4-9-32-16-29;2-1-3;/h7-22H,1-6H3;1-17H;;/q-1;;-1;+2/b;8-3+,9-4+,10-5+;;
InChIKeyMQOPZOBLAFHQOP-MRJVUAMVSA-N
MW1170.25 g/mol
LogP14.14
Rot. Bonds16

About N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate

N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 153445599) has the molecular formula C60H51F3N8O6RuS and a molecular weight of 1170.25 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

Compound NameN,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
PubChem CID153445599
Molecular FormulaC60H51F3N8O6RuS
Molecular Weight1170.25 g/mol
Exact Mass1170.26
IUPAC NameN,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccc(-c4cc(C(F)(F)F)n[n-]4)nc3)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C35H34F3N4.C24H17N3O6.CNS.Ru/c1-33(2,3)25-10-16-28(17-11-25)42(29-18-12-26(13-19-29)34(4,5)6)27-14-7-23(8-15-27)24-9-20-30(39-22-24)31-21-32(41-40-31)35(36,37)38;28-15-31-8-3-18-1-6-25-21(11-18)23-13-20(5-10-33-17-30)14-24(27-23)22-12-19(2-7-26-22)4-9-32-16-29;2-1-3;/h7-22H,1-6H3;1-17H;;/q-1;;-1;+2/b;8-3+,9-4+,10-5+;;
InChIKeyMQOPZOBLAFHQOP-MRJVUAMVSA-N
XLogP14.14
TPSA182.99 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001170.25
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate with MolForge

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Related Compounds

N,N-bis(4-pentylphenyl)-3-[3-(trifluoromethyl)pyrazol-1-id-5-yl]isoquinolin-6-amine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
CID 153445705
[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);4-thianthren-1-yl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;isothiocyanate
CID 153445683
[(E)-2-[2,6-bis[4-[(Z)-3,3,3-trifluoro-1-formyloxyprop-1-en-2-yl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 153445760
[(Z)-1-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anilino]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
CID 140687260
2-(4-tert-butylbenzene-6-id-1-yl)-4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)
CID 153445744
N,N-diphenyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thiophen-2-amine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140822205
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 145155974
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
N,N-bis(4-tert-butylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;[2-[4-formyloxy-6-[4-[2-(3-hexyl-5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
CID 140780471
2-(3H-1-benzothiophen-3-id-2-yl)-4-(3-hexylthiophen-2-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)
CID 153445668
[2-[6-[4-[3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;5-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 153435318
4-[(E)-2-[2-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-N,N-bis(4-tert-butylphenyl)aniline
CID 135225812

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate?
The IUPAC name of N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate (CID 153445599) is N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate.
What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate?
The canonical SMILES for N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate is CC(C)(C)c1ccc(N(c2ccc(-c3ccc(-c4cc(C(F)(F)F)n[n-]4)nc3)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2].
What is the InChIKey of N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate?
The InChIKey is MQOPZOBLAFHQOP-MRJVUAMVSA-N. The full InChI is InChI=1S/C35H34F3N4.C24H17N3O6.CNS.Ru/c1-33(2,3)25-10-16-28(17-11-25)42(29-18-12-26(13-19-29)34(4,5)6)27-14-7-23(8-15-27)24-9-20-30(39-22-24)31-21-32(41-40-31)35(36,37)38;28-15-31-8-3-18-1-6-25-21(11-18)23-13-20(5-10-33-17-30)14-24(27-23)22-12-19(2-7-26-22)4-9-32-16-29;2-1-3;/h7-22H,1-6H3;1-17H;;/q-1;;-1;+2/b;8-3+,9-4+,10-5+;;.
What are the key properties of N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate?
N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1170.25 g/mol, XLogP of 14.14, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-tert-butylphenyl)-4-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]aniline;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153445599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).