tris(4,7-dimethyl-1,10-phenanthroline);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)

C106H60B2F48N6Ru — CID 139118151

IUPACtris(4,7-dimethyl-1,10-phenanthroline);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
SMILESCc1ccnc2c1ccc1c(C)ccnc12.Cc1ccnc2c1ccc1c(C)ccnc12.Cc1ccnc2c1ccc1c(C)ccnc12.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]
InChIInChI=1S/2C32H12BF24.3C14H12N2.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*1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13;/h2*1-12H;3*3-8H,1-2H3;/q2*-1;;;;+2
InChIKeyWLZGFBMOBIEKOW-UHFFFAOYSA-N
MW2452.29 g/mol
LogP32.63
Rot. Bonds8

About tris(4,7-dimethyl-1,10-phenanthroline);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)

tris(4,7-dimethyl-1,10-phenanthroline);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) (PubChem CID 139118151) has the molecular formula C106H60B2F48N6Ru and a molecular weight of 2452.29 g/mol. Its IUPAC name is tris(4,7-dimethyl-1,10-phenanthroline);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide).

Molecular Properties

Compound Nametris(4,7-dimethyl-1,10-phenanthroline);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
PubChem CID139118151
Molecular FormulaC106H60B2F48N6Ru
Molecular Weight2452.29 g/mol
Exact Mass2452.33
IUPAC Nametris(4,7-dimethyl-1,10-phenanthroline);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
SMILESCc1ccnc2c1ccc1c(C)ccnc12.Cc1ccnc2c1ccc1c(C)ccnc12.Cc1ccnc2c1ccc1c(C)ccnc12.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]
InChIInChI=1S/2C32H12BF24.3C14H12N2.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*1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13;/h2*1-12H;3*3-8H,1-2H3;/q2*-1;;;;+2
InChIKeyWLZGFBMOBIEKOW-UHFFFAOYSA-N
XLogP32.63
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms163
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002452.29
LogP ≤ 532.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze tris(4,7-dimethyl-1,10-phenanthroline);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) with MolForge

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Related Compounds

Dichlororuthenium--4,7-diphenyl-1,10-phenanthroline (1/3)
CID 11980975
Tris(1,10-phenanthroline)ruthenium(II) Bis(hexafluorophosphate)
CID 15198714
Delta-[ru(Bpy)2dppz]2+
CID 57336495
Bis(1,10-phenanthroline);quinoxalino[2,3-f][1,10]phenanthroline;ruthenium
CID 57339425
Tris-(1,10-phenanthroline)ruthenium
CID 146725
(+)-Tris(1,10-phenanthroline)ruthenium(II)
CID 167804
tris(4,7-diphenyl-1,10-phenanthroline)-rhodium (III)
CID 11979749
Tris(4,7-diphenyl-1,10-phenanthroline)ruthenium (II)
CID 11979786
Cu(II)(phen-cyclam)
CID 467378
Ru(II)(phen)2(phen-cyclen-2H+)
CID 16683884
Ru(II)(phen)2(phen-cyclam-Ni(II)
CID 16683885
Ru(II)(phen)2(phen-cyclam-Cu(II)
CID 16683886

Frequently Asked Questions

What is the IUPAC name of tris(4,7-dimethyl-1,10-phenanthroline);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?
The IUPAC name of tris(4,7-dimethyl-1,10-phenanthroline);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) (CID 139118151) is tris(4,7-dimethyl-1,10-phenanthroline);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide).
What is the SMILES notation for tris(4,7-dimethyl-1,10-phenanthroline);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?
The canonical SMILES for tris(4,7-dimethyl-1,10-phenanthroline);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) is Cc1ccnc2c1ccc1c(C)ccnc12.Cc1ccnc2c1ccc1c(C)ccnc12.Cc1ccnc2c1ccc1c(C)ccnc12.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].
What is the InChIKey of tris(4,7-dimethyl-1,10-phenanthroline);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?
The InChIKey is WLZGFBMOBIEKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H12BF24.3C14H12N2.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*1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13;/h2*1-12H;3*3-8H,1-2H3;/q2*-1;;;;+2.
What are the key properties of tris(4,7-dimethyl-1,10-phenanthroline);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?
tris(4,7-dimethyl-1,10-phenanthroline);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) has a molecular weight of 2452.29 g/mol, XLogP of 32.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4,7-dimethyl-1,10-phenanthroline);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) is sourced from PubChem (CID 139118151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).