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

C84H79F3N10O6RuS — CID 153445708

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

4-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-4-N-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]benzene-1,4-diamine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate (PubChem CID 153445708) has the molecular formula C84H79F3N10O6RuS and a molecular weight of 1514.75 g/mol. Its IUPAC name is 4-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-4-N-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]benzene-1,4-diamine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate.

Molecular Properties

• Compound Name: 4-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-4-N-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]benzene-1,4-diamine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
• PubChem CID: 153445708
• Molecular Formula: C84H79F3N10O6RuS
• Molecular Weight: 1514.75 g/mol
• Exact Mass: 1514.49
• IUPAC Name: 4-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-4-N-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]benzene-1,4-diamine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate
• SMILES: CC(C)(C)c1ccc(N(c2ccc(N(c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3)c3ccnc(-c4cc(C(F)(F)F)n[n-]4)c3)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=CO/C=C/c1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C61H64F3N6.C22H15N3O6.CNS.Ru/c1-57(2,3)41-13-21-45(22-14-41)68(46-23-15-42(16-24-46)58(4,5)6)49-29-33-51(34-30-49)70(53-37-38-65-54(39-53)55-40-56(67-66-55)61(62,63)64)52-35-31-50(32-36-52)69(47-25-17-43(18-26-47)59(7,8)9)48-27-19-44(20-28-48)60(10,11)12;26-13-29-7-3-16-1-5-23-19(9-16)21-11-18(31-15-28)12-22(25-21)20-10-17(2-6-24-20)4-8-30-14-27;2-1-3;/h13-40H,1-12H3;1-15H;;/q-1;;-1;+2/b;7-3+,8-4+
• InChIKey: PGZMSKHSALFITK-UAQSNDHVSA-N
• XLogP: 21.40
• TPSA: 189.47 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1514.75
LogP ≤ 5	21.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-4-N-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]benzene-1,4-diamine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate?

The IUPAC name of 4-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-4-N-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]benzene-1,4-diamine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate (CID 153445708) is 4-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-4-N-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]benzene-1,4-diamine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate.

What is the SMILES notation for 4-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-4-N-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]benzene-1,4-diamine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate?

The canonical SMILES for 4-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-4-N-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]benzene-1,4-diamine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate is CC(C)(C)c1ccc(N(c2ccc(N(c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3)c3ccnc(-c4cc(C(F)(F)F)n[n-]4)c3)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=CO/C=C/c1ccnc(-c2cc(OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[N-]=C=S.[Ru+2].

What is the InChIKey of 4-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-4-N-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]benzene-1,4-diamine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate?

The InChIKey is PGZMSKHSALFITK-UAQSNDHVSA-N. The full InChI is InChI=1S/C61H64F3N6.C22H15N3O6.CNS.Ru/c1-57(2,3)41-13-21-45(22-14-41)68(46-23-15-42(16-24-46)58(4,5)6)49-29-33-51(34-30-49)70(53-37-38-65-54(39-53)55-40-56(67-66-55)61(62,63)64)52-35-31-50(32-36-52)69(47-25-17-43(18-26-47)59(7,8)9)48-27-19-44(20-28-48)60(10,11)12;26-13-29-7-3-16-1-5-23-19(9-16)21-11-18(31-15-28)12-22(25-21)20-10-17(2-6-24-20)4-8-30-14-27;2-1-3;/h13-40H,1-12H3;1-15H;;/q-1;;-1;+2/b;7-3+,8-4+;;.

What are the key properties of 4-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-4-N-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]benzene-1,4-diamine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate?

4-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-4-N-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]benzene-1,4-diamine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate has a molecular weight of 1514.75 g/mol, XLogP of 21.40, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-4-N-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-pyridinyl]benzene-1,4-diamine;[(E)-2-[2-[4-formyloxy-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153445708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).