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

C58H51F3N8O6RuS — CID 153445705

About 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

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 (PubChem CID 153445705) has the molecular formula C58H51F3N8O6RuS and a molecular weight of 1146.23 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 153445705
• Molecular Formula: C58H51F3N8O6RuS
• Molecular Weight: 1146.23 g/mol
• Exact Mass: 1146.26
• IUPAC Name: 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
• SMILES: CCCCCc1ccc(N(c2ccc(CCCCC)cc2)c2ccc3cnc(-c4cc(C(F)(F)F)n[n-]4)cc3c2)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/C35H36F3N4.C22H15N3O6.CNS.Ru/c1-3-5-7-9-25-11-16-29(17-12-25)42(30-18-13-26(14-19-30)10-8-6-4-2)31-20-15-27-24-39-32(22-28(27)21-31)33-23-34(41-40-33)35(36,37)38;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;/h11-24H,3-10H2,1-2H3;1-15H;;/q-1;;-1;+2/b;7-3+,8-4+
• InChIKey: QOVKPAOVLHMZBX-UAQSNDHVSA-N
• XLogP: 13.89
• TPSA: 182.99 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.23
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCCc1ccc(N(c2ccc(CCCCC)cc2)c2ccc3cnc(-c4cc(C(F)(F)F)n[n-]4)cc3c2)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 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?

The InChIKey is QOVKPAOVLHMZBX-UAQSNDHVSA-N. The full InChI is InChI=1S/C35H36F3N4.C22H15N3O6.CNS.Ru/c1-3-5-7-9-25-11-16-29(17-12-25)42(30-18-13-26(14-19-30)10-8-6-4-2)31-20-15-27-24-39-32(22-28(27)21-31)33-23-34(41-40-33)35(36,37)38;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;/h11-24H,3-10H2,1-2H3;1-15H;;/q-1;;-1;+2/b;7-3+,8-4+;;.

What are the key properties of 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?

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 has a molecular weight of 1146.23 g/mol, XLogP of 13.89, 22 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)-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 is sourced from PubChem (CID 153445705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).