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

C56H51F3N8O6RuS — CID 153445659

IUPACN,N-bis(4-pentylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
SMILESCCCCCc1ccc(N(c2ccc(CCCCC)cc2)c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)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/C31H34F3N4.C24H17N3O6.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)27-19-20-28(35-22-27)29-21-30(37-36-29)31(32,33)34;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;/h11-22H,3-10H2,1-2H3;1-17H;;/q-1;;-1;+2/b;8-3+,9-4+,10-5+;;
InChIKeyYHSWFHMSCBNLCA-MRJVUAMVSA-N
MW1122.20 g/mol
LogP13.35
Rot. Bonds23

About N,N-bis(4-pentylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[(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-pentylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[(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 153445659) has the molecular formula C56H51F3N8O6RuS and a molecular weight of 1122.20 g/mol. Its IUPAC name is N,N-bis(4-pentylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[(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-pentylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
PubChem CID153445659
Molecular FormulaC56H51F3N8O6RuS
Molecular Weight1122.20 g/mol
Exact Mass1122.26
IUPAC NameN,N-bis(4-pentylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
SMILESCCCCCc1ccc(N(c2ccc(CCCCC)cc2)c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)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/C31H34F3N4.C24H17N3O6.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)27-19-20-28(35-22-27)29-21-30(37-36-29)31(32,33)34;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;/h11-22H,3-10H2,1-2H3;1-17H;;/q-1;;-1;+2/b;8-3+,9-4+,10-5+;;
InChIKeyYHSWFHMSCBNLCA-MRJVUAMVSA-N
XLogP13.35
TPSA182.99 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.20
LogP ≤ 513.35
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N,N-bis(4-pentylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[(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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Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-pentylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[(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-pentylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate (CID 153445659) is N,N-bis(4-pentylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[(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-pentylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[(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-pentylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate is CCCCCc1ccc(N(c2ccc(CCCCC)cc2)c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)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-pentylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[(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 YHSWFHMSCBNLCA-MRJVUAMVSA-N. The full InChI is InChI=1S/C31H34F3N4.C24H17N3O6.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)27-19-20-28(35-22-27)29-21-30(37-36-29)31(32,33)34;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;/h11-22H,3-10H2,1-2H3;1-17H;;/q-1;;-1;+2/b;8-3+,9-4+,10-5+;;.
What are the key properties of N,N-bis(4-pentylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[(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-pentylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[(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 1122.20 g/mol, XLogP of 13.35, 23 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-pentylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[(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 153445659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).