bis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate

C84H40B2Cl4F48N4O2Ru — CID 139238460

About bis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate

bis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate (PubChem CID 139238460) has the molecular formula C84H40B2Cl4F48N4O2Ru and a molecular weight of 2313.68 g/mol. Its IUPAC name is bis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate.

Molecular Properties

• Compound Name: bis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate
• PubChem CID: 139238460
• Molecular Formula: C84H40B2Cl4F48N4O2Ru
• Molecular Weight: 2313.68 g/mol
• Exact Mass: 2312.04
• IUPAC Name: bis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate
• SMILES: Clc1ccnc(-c2cc(Cl)ccn2)c1.Clc1ccnc(-c2cc(Cl)ccn2)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.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.O.O.[Ru+2]
• InChI: InChI=1S/2C32H12BF24.2C10H6Cl2N2.2H2O.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;2*11-7-1-3-13-9(5-7)10-6-8(12)2-4-14-10;;;/h2*1-12H;2*1-6H;2*1H2;/q2*-1;;;;;+2
• InChIKey: LMAPSGFWTIZNEW-UHFFFAOYSA-N
• XLogP: 27.68
• TPSA: 114.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2313.68
LogP ≤ 5	27.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate?

The IUPAC name of bis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate (CID 139238460) is bis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate.

What is the SMILES notation for bis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate?

The canonical SMILES for bis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate is Clc1ccnc(-c2cc(Cl)ccn2)c1.Clc1ccnc(-c2cc(Cl)ccn2)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.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.O.O.[Ru+2].

What is the InChIKey of bis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate?

The InChIKey is LMAPSGFWTIZNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H12BF24.2C10H6Cl2N2.2H2O.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;2*11-7-1-3-13-9(5-7)10-6-8(12)2-4-14-10;;;/h2*1-12H;2*1-6H;2*1H2;/q2*-1;;;;;+2.

What are the key properties of bis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate?

bis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate has a molecular weight of 2313.68 g/mol, XLogP of 27.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);dihydrate is sourced from PubChem (CID 139238460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).