bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazine);1,3-dimethoxypropane-1,3-diol;tris(3,5-dimethyl-2-phenylpyrazine);pentakis(iridium);bis(pentane-2,4-diol);pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid

C104H100F24Ir5N12O12-6 — CID 160950670

IUPACbis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazine);1,3-dimethoxypropane-1,3-diol;tris(3,5-dimethyl-2-phenylpyrazine);pentakis(iridium);bis(pentane-2,4-diol);pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid
SMILESCC(O)CC(C)O.CC(O)CC(C)O.COC(O)CC(O)OC.Cc1cnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.Cc1cnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.Cc1cnc(-c2[c-]cccc2)c(C)n1.Cc1cnc(-c2[c-]cccc2)c(C)n1.Cc1cnc(-c2[c-]cccc2)c(C)n1.O=C(O)C1CCC[N-]1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C21H9F12N2.3C12H11N2.C6H5NO2.C5H8NO2.C5H12O4.2C5H12O2.5Ir/c2*1-9-8-34-16(10-2-12(18(22,23)24)6-13(3-10)19(25,26)27)17(35-9)11-4-14(20(28,29)30)7-15(5-11)21(31,32)33;3*1-9-8-13-12(10(2)14-9)11-6-4-3-5-7-11;8-6(9)5-3-1-2-4-7-5;7-5(8)4-2-1-3-6-4;1-8-4(6)3-5(7)9-2;2*1-4(6)3-5(2)7;;;;;/h2*2,4-8H,1H3;3*3-6,8H,1-2H3;1-4H,(H,8,9);4H,1-3H2,(H,7,8);4-7H,3H2,1-2H3;2*4-7H,3H2,1-2H3;;;;;/q5*-1;;-1;;;;;;;;
InChIKeyGYLIDKBRRKDAMF-UHFFFAOYSA-N
MW3127.05 g/mol
LogP24.63
Rot. Bonds17

About bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazine);1,3-dimethoxypropane-1,3-diol;tris(3,5-dimethyl-2-phenylpyrazine);pentakis(iridium);bis(pentane-2,4-diol);pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid

bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazine);1,3-dimethoxypropane-1,3-diol;tris(3,5-dimethyl-2-phenylpyrazine);pentakis(iridium);bis(pentane-2,4-diol);pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid (PubChem CID 160950670) has the molecular formula C104H100F24Ir5N12O12-6 and a molecular weight of 3127.05 g/mol. Its IUPAC name is bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazine);1,3-dimethoxypropane-1,3-diol;tris(3,5-dimethyl-2-phenylpyrazine);pentakis(iridium);bis(pentane-2,4-diol);pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid.

Molecular Properties

Compound Namebis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazine);1,3-dimethoxypropane-1,3-diol;tris(3,5-dimethyl-2-phenylpyrazine);pentakis(iridium);bis(pentane-2,4-diol);pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid
PubChem CID160950670
Molecular FormulaC104H100F24Ir5N12O12-6
Molecular Weight3127.05 g/mol
Exact Mass3129.54
IUPAC Namebis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazine);1,3-dimethoxypropane-1,3-diol;tris(3,5-dimethyl-2-phenylpyrazine);pentakis(iridium);bis(pentane-2,4-diol);pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid
SMILESCC(O)CC(C)O.CC(O)CC(C)O.COC(O)CC(O)OC.Cc1cnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.Cc1cnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.Cc1cnc(-c2[c-]cccc2)c(C)n1.Cc1cnc(-c2[c-]cccc2)c(C)n1.Cc1cnc(-c2[c-]cccc2)c(C)n1.O=C(O)C1CCC[N-]1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C21H9F12N2.3C12H11N2.C6H5NO2.C5H8NO2.C5H12O4.2C5H12O2.5Ir/c2*1-9-8-34-16(10-2-12(18(22,23)24)6-13(3-10)19(25,26)27)17(35-9)11-4-14(20(28,29)30)7-15(5-11)21(31,32)33;3*1-9-8-13-12(10(2)14-9)11-6-4-3-5-7-11;8-6(9)5-3-1-2-4-7-5;7-5(8)4-2-1-3-6-4;1-8-4(6)3-5(7)9-2;2*1-4(6)3-5(2)7;;;;;/h2*2,4-8H,1H3;3*3-6,8H,1-2H3;1-4H,(H,8,9);4H,1-3H2,(H,7,8);4-7H,3H2,1-2H3;2*4-7H,3H2,1-2H3;;;;;/q5*-1;;-1;;;;;;;;
InChIKeyGYLIDKBRRKDAMF-UHFFFAOYSA-N
XLogP24.63
TPSA370.33 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003127.05
LogP ≤ 524.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazine);1,3-dimethoxypropane-1,3-diol;tris(3,5-dimethyl-2-phenylpyrazine);pentakis(iridium);bis(pentane-2,4-diol);pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid with MolForge

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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]-5-methylpyrazine);1,3-dimethoxypropane-1,3-diol;tris(3,5-dimethyl-2-phenylpyrazine);pentakis(iridium);bis(pentane-2,4-diol);pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid?
The IUPAC name of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazine);1,3-dimethoxypropane-1,3-diol;tris(3,5-dimethyl-2-phenylpyrazine);pentakis(iridium);bis(pentane-2,4-diol);pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid (CID 160950670) is bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazine);1,3-dimethoxypropane-1,3-diol;tris(3,5-dimethyl-2-phenylpyrazine);pentakis(iridium);bis(pentane-2,4-diol);pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid.
What is the SMILES notation for bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazine);1,3-dimethoxypropane-1,3-diol;tris(3,5-dimethyl-2-phenylpyrazine);pentakis(iridium);bis(pentane-2,4-diol);pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid?
The canonical SMILES for bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazine);1,3-dimethoxypropane-1,3-diol;tris(3,5-dimethyl-2-phenylpyrazine);pentakis(iridium);bis(pentane-2,4-diol);pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid is CC(O)CC(C)O.CC(O)CC(C)O.COC(O)CC(O)OC.Cc1cnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.Cc1cnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.Cc1cnc(-c2[c-]cccc2)c(C)n1.Cc1cnc(-c2[c-]cccc2)c(C)n1.Cc1cnc(-c2[c-]cccc2)c(C)n1.O=C(O)C1CCC[N-]1.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]-5-methylpyrazine);1,3-dimethoxypropane-1,3-diol;tris(3,5-dimethyl-2-phenylpyrazine);pentakis(iridium);bis(pentane-2,4-diol);pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid?
The InChIKey is GYLIDKBRRKDAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H9F12N2.3C12H11N2.C6H5NO2.C5H8NO2.C5H12O4.2C5H12O2.5Ir/c2*1-9-8-34-16(10-2-12(18(22,23)24)6-13(3-10)19(25,26)27)17(35-9)11-4-14(20(28,29)30)7-15(5-11)21(31,32)33;3*1-9-8-13-12(10(2)14-9)11-6-4-3-5-7-11;8-6(9)5-3-1-2-4-7-5;7-5(8)4-2-1-3-6-4;1-8-4(6)3-5(7)9-2;2*1-4(6)3-5(2)7;;;;;/h2*2,4-8H,1H3;3*3-6,8H,1-2H3;1-4H,(H,8,9);4H,1-3H2,(H,7,8);4-7H,3H2,1-2H3;2*4-7H,3H2,1-2H3;;;;;/q5*-1;;-1;;;;;;;;.
What are the key properties of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazine);1,3-dimethoxypropane-1,3-diol;tris(3,5-dimethyl-2-phenylpyrazine);pentakis(iridium);bis(pentane-2,4-diol);pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid?
bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazine);1,3-dimethoxypropane-1,3-diol;tris(3,5-dimethyl-2-phenylpyrazine);pentakis(iridium);bis(pentane-2,4-diol);pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid has a molecular weight of 3127.05 g/mol, XLogP of 24.63, 17 rotatable bonds, 8 hydrogen bond donors, and 21 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]-5-methylpyrazine);1,3-dimethoxypropane-1,3-diol;tris(3,5-dimethyl-2-phenylpyrazine);pentakis(iridium);bis(pentane-2,4-diol);pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid is sourced from PubChem (CID 160950670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).