tetrakis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);bis(chlororuthenium(1+));bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)

C104H48B2Cl10F48N8Ru2 — CID 139238461

About tetrakis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);bis(chlororuthenium(1+));bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)

tetrakis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);bis(chlororuthenium(1+));bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) (PubChem CID 139238461) has the molecular formula C104H48B2Cl10F48N8Ru2 and a molecular weight of 2899.78 g/mol. Its IUPAC name is tetrakis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);bis(chlororuthenium(1+));bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide).

Molecular Properties

• Compound Name: tetrakis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);bis(chlororuthenium(1+));bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
• PubChem CID: 139238461
• Molecular Formula: C104H48B2Cl10F48N8Ru2
• Molecular Weight: 2899.78 g/mol
• Exact Mass: 2895.84
• IUPAC Name: tetrakis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);bis(chlororuthenium(1+));bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
• SMILES: Cl[Ru+].Cl[Ru+].Clc1ccnc(-c2cc(Cl)ccn2)c1.Clc1ccnc(-c2cc(Cl)ccn2)c1.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
• InChI: InChI=1S/2C32H12BF24.4C10H6Cl2N2.2ClH.2Ru/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;4*11-7-1-3-13-9(5-7)10-6-8(12)2-4-14-10;;;;/h2*1-12H;4*1-6H;2*1H;;/q2*-1;;;;;;;2*+2/p-2
• InChIKey: LNGXPCKYKWFWIP-UHFFFAOYSA-L
• XLogP: 37.60
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2899.78
LogP ≤ 5	37.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);bis(chlororuthenium(1+));bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?

The IUPAC name of tetrakis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);bis(chlororuthenium(1+));bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) (CID 139238461) is tetrakis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);bis(chlororuthenium(1+));bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide).

What is the SMILES notation for tetrakis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);bis(chlororuthenium(1+));bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?

The canonical SMILES for tetrakis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);bis(chlororuthenium(1+));bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) is Cl[Ru+].Cl[Ru+].Clc1ccnc(-c2cc(Cl)ccn2)c1.Clc1ccnc(-c2cc(Cl)ccn2)c1.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.

What is the InChIKey of tetrakis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);bis(chlororuthenium(1+));bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?

The InChIKey is LNGXPCKYKWFWIP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C32H12BF24.4C10H6Cl2N2.2ClH.2Ru/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;4*11-7-1-3-13-9(5-7)10-6-8(12)2-4-14-10;;;;/h2*1-12H;4*1-6H;2*1H;;/q2*-1;;;;;;;2*+2/p-2.

What are the key properties of tetrakis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);bis(chlororuthenium(1+));bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?

tetrakis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);bis(chlororuthenium(1+));bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) has a molecular weight of 2899.78 g/mol, XLogP of 37.60, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(4-chloro-2-(4-chloro-2-pyridinyl)pyridine);bis(chlororuthenium(1+));bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) is sourced from PubChem (CID 139238461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).