tris(2-pyrimidin-2-ylpyrimidine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)

C88H42B2F48N12Ru — CID 162405316

About tris(2-pyrimidin-2-ylpyrimidine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)

tris(2-pyrimidin-2-ylpyrimidine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) (PubChem CID 162405316) has the molecular formula C88H42B2F48N12Ru and a molecular weight of 2301.99 g/mol. Its IUPAC name is tris(2-pyrimidin-2-ylpyrimidine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide).

Molecular Properties

• Compound Name: tris(2-pyrimidin-2-ylpyrimidine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
• PubChem CID: 162405316
• Molecular Formula: C88H42B2F48N12Ru
• Molecular Weight: 2301.99 g/mol
• Exact Mass: 2302.21
• IUPAC Name: tris(2-pyrimidin-2-ylpyrimidine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
• SMILES: FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Ru+2].c1cnc(-c2ncccn2)nc1.c1cnc(-c2ncccn2)nc1.c1cnc(-c2ncccn2)nc1
• InChI: InChI=1S/2C32H12BF24.3C8H6N4.Ru/c2*34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;3*1-3-9-7(10-4-1)8-11-5-2-6-12-8;/h2*1-12H;3*1-6H;/q2*-1;;;;+2
• InChIKey: YDUDNBLLXZBRND-UHFFFAOYSA-N
• XLogP: 25.23
• TPSA: 154.68 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2301.99
LogP ≤ 5	25.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(2-pyrimidin-2-ylpyrimidine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?

The IUPAC name of tris(2-pyrimidin-2-ylpyrimidine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) (CID 162405316) is tris(2-pyrimidin-2-ylpyrimidine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide).

What is the SMILES notation for tris(2-pyrimidin-2-ylpyrimidine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?

The canonical SMILES for tris(2-pyrimidin-2-ylpyrimidine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) is FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Ru+2].c1cnc(-c2ncccn2)nc1.c1cnc(-c2ncccn2)nc1.c1cnc(-c2ncccn2)nc1.

What is the InChIKey of tris(2-pyrimidin-2-ylpyrimidine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?

The InChIKey is YDUDNBLLXZBRND-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H12BF24.3C8H6N4.Ru/c2*34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;3*1-3-9-7(10-4-1)8-11-5-2-6-12-8;/h2*1-12H;3*1-6H;/q2*-1;;;;+2.

What are the key properties of tris(2-pyrimidin-2-ylpyrimidine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?

tris(2-pyrimidin-2-ylpyrimidine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) has a molecular weight of 2301.99 g/mol, XLogP of 25.23, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-pyrimidin-2-ylpyrimidine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) is sourced from PubChem (CID 162405316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).