2-(4-tert-butylbenzene-6-id-1-yl)-N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidin-4-amine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)

C62H57F3N8O6Ru — CID 153445733

About 2-(4-tert-butylbenzene-6-id-1-yl)-N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidin-4-amine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)

2-(4-tert-butylbenzene-6-id-1-yl)-N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidin-4-amine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) (PubChem CID 153445733) has the molecular formula C62H57F3N8O6Ru and a molecular weight of 1168.25 g/mol. Its IUPAC name is 2-(4-tert-butylbenzene-6-id-1-yl)-N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidin-4-amine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+).

Molecular Properties

• Compound Name: 2-(4-tert-butylbenzene-6-id-1-yl)-N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidin-4-amine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)
• PubChem CID: 153445733
• Molecular Formula: C62H57F3N8O6Ru
• Molecular Weight: 1168.25 g/mol
• Exact Mass: 1168.34
• IUPAC Name: 2-(4-tert-butylbenzene-6-id-1-yl)-N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidin-4-amine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)
• SMILES: CC(C)(C)c1c[c-]c(-c2nc(-c3cc(C(F)(F)F)n[n-]3)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)n2)cc1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[Ru+2]
• InChI: InChI=1S/C38H40F3N5.C24H17N3O6.Ru/c1-35(2,3)25-12-10-24(11-13-25)34-42-30(31-22-32(45-44-31)38(39,40)41)23-33(43-34)46(28-18-14-26(15-19-28)36(4,5)6)29-20-16-27(17-21-29)37(7,8)9;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;/h10,12-23H,1-9H3;1-17H;/q-2;;+2/b;8-3+,9-4+,10-5+
• InChIKey: DQVMQHWQNAIPBK-ZQCFWGKCSA-N
• XLogP: 13.98
• TPSA: 173.58 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.25
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylbenzene-6-id-1-yl)-N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidin-4-amine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)?

The IUPAC name of 2-(4-tert-butylbenzene-6-id-1-yl)-N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidin-4-amine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) (CID 153445733) is 2-(4-tert-butylbenzene-6-id-1-yl)-N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidin-4-amine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+).

What is the SMILES notation for 2-(4-tert-butylbenzene-6-id-1-yl)-N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidin-4-amine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)?

The canonical SMILES for 2-(4-tert-butylbenzene-6-id-1-yl)-N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidin-4-amine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) is CC(C)(C)c1c[c-]c(-c2nc(-c3cc(C(F)(F)F)n[n-]3)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)n2)cc1.O=CO/C=C/c1ccnc(-c2cc(/C=C/OC=O)cc(-c3cc(/C=C/OC=O)ccn3)n2)c1.[Ru+2].

What is the InChIKey of 2-(4-tert-butylbenzene-6-id-1-yl)-N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidin-4-amine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)?

The InChIKey is DQVMQHWQNAIPBK-ZQCFWGKCSA-N. The full InChI is InChI=1S/C38H40F3N5.C24H17N3O6.Ru/c1-35(2,3)25-12-10-24(11-13-25)34-42-30(31-22-32(45-44-31)38(39,40)41)23-33(43-34)46(28-18-14-26(15-19-28)36(4,5)6)29-20-16-27(17-21-29)37(7,8)9;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;/h10,12-23H,1-9H3;1-17H;/q-2;;+2/b;8-3+,9-4+,10-5+;.

What are the key properties of 2-(4-tert-butylbenzene-6-id-1-yl)-N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidin-4-amine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)?

2-(4-tert-butylbenzene-6-id-1-yl)-N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidin-4-amine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) has a molecular weight of 1168.25 g/mol, XLogP of 13.98, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylbenzene-6-id-1-yl)-N,N-bis(4-tert-butylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidin-4-amine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+) is sourced from PubChem (CID 153445733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).