bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine);2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;pentakis(iridium);bis(pentane-2,4-diol);tris(pyridine-2-carboxylic acid);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine)

C120H78F40Ir5N13O10-5 — CID 158065586

About bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine);2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;pentakis(iridium);bis(pentane-2,4-diol);tris(pyridine-2-carboxylic acid);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine)

bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine);2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;pentakis(iridium);bis(pentane-2,4-diol);tris(pyridine-2-carboxylic acid);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine) (PubChem CID 158065586) has the molecular formula C120H78F40Ir5N13O10-5 and a molecular weight of 3583.03 g/mol. Its IUPAC name is bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine);2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;pentakis(iridium);bis(pentane-2,4-diol);tris(pyridine-2-carboxylic acid);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine).

Molecular Properties

• Compound Name: bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine);2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;pentakis(iridium);bis(pentane-2,4-diol);tris(pyridine-2-carboxylic acid);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine)
• PubChem CID: 158065586
• Molecular Formula: C120H78F40Ir5N13O10-5
• Molecular Weight: 3583.03 g/mol
• Exact Mass: 3585.35
• IUPAC Name: bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine);2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;pentakis(iridium);bis(pentane-2,4-diol);tris(pyridine-2-carboxylic acid);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine)
• SMILES: CC(O)CC(C)O.CC(O)CC(C)O.FC(F)(F)c1[c-]c(-c2nccnc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2nccnc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.FC(F)(F)c1c[c-]c(-c2nccnc2-c2ccc(C(F)(F)F)cc2)cc1.FC(F)(F)c1c[c-]c(-c2nccnc2-c2ccc(C(F)(F)F)cc2)cc1.Fc1[c-]c(-c2nccnc2-c2cc(F)cc(F)c2)cc(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/2C20H7F12N2.2C18H9F6N2.C16H7F4N2.3C6H5NO2.2C5H12O2.5Ir/c2*21-17(22,23)11-3-9(4-12(7-11)18(24,25)26)15-16(34-2-1-33-15)10-5-13(19(27,28)29)8-14(6-10)20(30,31)32;2*19-17(20,21)13-5-1-11(2-6-13)15-16(26-10-9-25-15)12-3-7-14(8-4-12)18(22,23)24;17-11-3-9(4-12(18)7-11)15-16(22-2-1-21-15)10-5-13(19)8-14(20)6-10;3*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;/h2*1-5,7-8H;2*1-3,5-10H;1-5,7-8H;3*1-4H,(H,8,9);2*4-7H,3H2,1-2H3;;;;;/q5*-1
• InChIKey: VYNDVAQAGDKJNO-UHFFFAOYSA-N
• XLogP: 33.44
• TPSA: 360.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3583.03
LogP ≤ 5	33.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine);2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;pentakis(iridium);bis(pentane-2,4-diol);tris(pyridine-2-carboxylic acid);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine)?

The IUPAC name of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine);2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;pentakis(iridium);bis(pentane-2,4-diol);tris(pyridine-2-carboxylic acid);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine) (CID 158065586) is bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine);2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;pentakis(iridium);bis(pentane-2,4-diol);tris(pyridine-2-carboxylic acid);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine).

What is the SMILES notation for bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine);2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;pentakis(iridium);bis(pentane-2,4-diol);tris(pyridine-2-carboxylic acid);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine)?

The canonical SMILES for bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine);2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;pentakis(iridium);bis(pentane-2,4-diol);tris(pyridine-2-carboxylic acid);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine) is CC(O)CC(C)O.CC(O)CC(C)O.FC(F)(F)c1[c-]c(-c2nccnc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2nccnc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.FC(F)(F)c1c[c-]c(-c2nccnc2-c2ccc(C(F)(F)F)cc2)cc1.FC(F)(F)c1c[c-]c(-c2nccnc2-c2ccc(C(F)(F)F)cc2)cc1.Fc1[c-]c(-c2nccnc2-c2cc(F)cc(F)c2)cc(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine);2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;pentakis(iridium);bis(pentane-2,4-diol);tris(pyridine-2-carboxylic acid);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine)?

The InChIKey is VYNDVAQAGDKJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H7F12N2.2C18H9F6N2.C16H7F4N2.3C6H5NO2.2C5H12O2.5Ir/c2*21-17(22,23)11-3-9(4-12(7-11)18(24,25)26)15-16(34-2-1-33-15)10-5-13(19(27,28)29)8-14(6-10)20(30,31)32;2*19-17(20,21)13-5-1-11(2-6-13)15-16(26-10-9-25-15)12-3-7-14(8-4-12)18(22,23)24;17-11-3-9(4-12(18)7-11)15-16(22-2-1-21-15)10-5-13(19)8-14(20)6-10;3*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;/h2*1-5,7-8H;2*1-3,5-10H;1-5,7-8H;3*1-4H,(H,8,9);2*4-7H,3H2,1-2H3;;;;;/q5*-1;;;;;;;;;;.

What are the key properties of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine);2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;pentakis(iridium);bis(pentane-2,4-diol);tris(pyridine-2-carboxylic acid);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine)?

bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine);2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;pentakis(iridium);bis(pentane-2,4-diol);tris(pyridine-2-carboxylic acid);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine) has a molecular weight of 3583.03 g/mol, XLogP of 33.44, 17 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine);2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;pentakis(iridium);bis(pentane-2,4-diol);tris(pyridine-2-carboxylic acid);bis(2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine) is sourced from PubChem (CID 158065586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).