N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

C56H47F3N8O4RuS3 — CID 153435309

IUPACN,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)cc1.Cc1ccc(-c2cc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)cs2)s1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C29H30F3N4.C26H17N3O4S2.CNS.Ru/c1-27(2,3)19-7-11-21(12-8-19)36(22-13-9-20(10-14-22)28(4,5)6)23-15-16-24(33-18-23)25-17-26(35-34-25)29(30,31)32;1-16-2-3-25(35-16)26-9-18(13-34-26)17-4-6-27-21(8-17)23-11-20(33-15-31)12-24(29-23)22-10-19(32-14-30)5-7-28-22;2-1-3;/h7-18H,1-6H3;2-15H,1H3;;/q-1;;-1;+2
InChIKeyMPJRKVQPHCJKHQ-UHFFFAOYSA-N
MW1150.31 g/mol
LogP14.88
Rot. Bonds12

About N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate

N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 153435309) has the molecular formula C56H47F3N8O4RuS3 and a molecular weight of 1150.31 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

Compound NameN,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
PubChem CID153435309
Molecular FormulaC56H47F3N8O4RuS3
Molecular Weight1150.31 g/mol
Exact Mass1150.19
IUPAC NameN,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)cc1.Cc1ccc(-c2cc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)cs2)s1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C29H30F3N4.C26H17N3O4S2.CNS.Ru/c1-27(2,3)19-7-11-21(12-8-19)36(22-13-9-20(10-14-22)28(4,5)6)23-15-16-24(33-18-23)25-17-26(35-34-25)29(30,31)32;1-16-2-3-25(35-16)26-9-18(13-34-26)17-4-6-27-21(8-17)23-11-20(33-15-31)12-24(29-23)22-10-19(32-14-30)5-7-28-22;2-1-3;/h7-18H,1-6H3;2-15H,1H3;;/q-1;;-1;+2
InChIKeyMPJRKVQPHCJKHQ-UHFFFAOYSA-N
XLogP14.88
TPSA156.69 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001150.31
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?
The IUPAC name of N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate (CID 153435309) is N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate.
What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?
The canonical SMILES for N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)cc1.Cc1ccc(-c2cc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)cs2)s1.[N-]=C=S.[Ru+2].
What is the InChIKey of N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?
The InChIKey is MPJRKVQPHCJKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N4.C26H17N3O4S2.CNS.Ru/c1-27(2,3)19-7-11-21(12-8-19)36(22-13-9-20(10-14-22)28(4,5)6)23-15-16-24(33-18-23)25-17-26(35-34-25)29(30,31)32;1-16-2-3-25(35-16)26-9-18(13-34-26)17-4-6-27-21(8-17)23-11-20(33-15-31)12-24(29-23)22-10-19(32-14-30)5-7-28-22;2-1-3;/h7-18H,1-6H3;2-15H,1H3;;/q-1;;-1;+2.
What are the key properties of N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate?
N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1150.31 g/mol, XLogP of 14.88, 12 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)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine;[2-[4-formyloxy-6-[4-[5-(5-methylthiophen-2-yl)thiophen-3-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153435309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).