3,6-ditert-butyl-9-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]carbazole;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate

C54H45F3N8O6RuS — CID 153445605

IUPAC3,6-ditert-butyl-9-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]carbazole;[(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)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.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/C29H28F3N4.C24H17N3O6.CNS.Ru/c1-27(2,3)17-7-9-24-20(13-17)21-14-18(28(4,5)6)8-10-25(21)36(24)19-11-12-33-22(15-19)23-16-26(35-34-23)29(30,31)32;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;/h7-16H,1-6H3;1-17H;;/q-1;;-1;+2/b;8-3+,9-4+,10-5+;;
InChIKeyUCTHFCCLTRJYFM-MRJVUAMVSA-N
MW1092.13 g/mol
LogP12.10
Rot. Bonds13

About 3,6-ditert-butyl-9-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]carbazole;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate

3,6-ditert-butyl-9-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]carbazole;[(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 153445605) has the molecular formula C54H45F3N8O6RuS and a molecular weight of 1092.13 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]carbazole;[(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 Name3,6-ditert-butyl-9-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]carbazole;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
PubChem CID153445605
Molecular FormulaC54H45F3N8O6RuS
Molecular Weight1092.13 g/mol
Exact Mass1092.22
IUPAC Name3,6-ditert-butyl-9-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]carbazole;[(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)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.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/C29H28F3N4.C24H17N3O6.CNS.Ru/c1-27(2,3)17-7-9-24-20(13-17)21-14-18(28(4,5)6)8-10-25(21)36(24)19-11-12-33-22(15-19)23-16-26(35-34-23)29(30,31)32;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;/h7-16H,1-6H3;1-17H;;/q-1;;-1;+2/b;8-3+,9-4+,10-5+;;
InChIKeyUCTHFCCLTRJYFM-MRJVUAMVSA-N
XLogP12.10
TPSA184.68 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.13
LogP ≤ 512.10
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 3,6-ditert-butyl-9-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]carbazole;[(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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]carbazole;[(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 3,6-ditert-butyl-9-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]carbazole;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate (CID 153445605) is 3,6-ditert-butyl-9-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]carbazole;[(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 3,6-ditert-butyl-9-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]carbazole;[(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 3,6-ditert-butyl-9-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]carbazole;[(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)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.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 3,6-ditert-butyl-9-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]carbazole;[(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 UCTHFCCLTRJYFM-MRJVUAMVSA-N. The full InChI is InChI=1S/C29H28F3N4.C24H17N3O6.CNS.Ru/c1-27(2,3)17-7-9-24-20(13-17)21-14-18(28(4,5)6)8-10-25(21)36(24)19-11-12-33-22(15-19)23-16-26(35-34-23)29(30,31)32;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;/h7-16H,1-6H3;1-17H;;/q-1;;-1;+2/b;8-3+,9-4+,10-5+;;.
What are the key properties of 3,6-ditert-butyl-9-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]carbazole;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate?
3,6-ditert-butyl-9-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]carbazole;[(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 1092.13 g/mol, XLogP of 12.10, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]carbazole;[(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 153445605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).