hexakis(iridium);tris(N-methyl-1-[4-(methyliminomethyl)benzene-3,6-diid-1-yl]methanimine);hexakis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);hexakis(trifluoromethanesulfonate);bis(2,4,6-tripyridin-4-yl-1,3,5-triazine)

C132H144F18Ir6N18O18S6-18 — CID 139253543

IUPAChexakis(iridium);tris(N-methyl-1-[4-(methyliminomethyl)benzene-3,6-diid-1-yl]methanimine);hexakis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);hexakis(trifluoromethanesulfonate);bis(2,4,6-tripyridin-4-yl-1,3,5-triazine)
SMILESC/N=C/c1[c-]cc(/C=N/C)[c-]c1.C/N=C/c1[c-]cc(/C=N/C)[c-]c1.C/N=C/c1[c-]cc(/C=N/C)[c-]c1.Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].c1cc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)ccn1.c1cc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)ccn1
InChIInChI=1S/2C18H12N6.3C10H10N2.6C10H15.6CHF3O3S.6Ir/c2*1-7-19-8-2-13(1)16-22-17(14-3-9-20-10-4-14)24-18(23-16)15-5-11-21-12-6-15;3*1-11-7-9-3-5-10(6-4-9)8-12-2;6*1-6-7(2)9(4)10(5)8(6)3;6*2-1(3,4)8(5,6)7;;;;;;/h2*1-12H;3*3,6-8H,1-2H3;6*1-5H3;6*(H,5,6,7);;;;;;/q;;3*-2;6*-1;;;;;;;;;;;;/p-6/b;;3*11-7+,12-8+;;;;;;;;;;;;;;;;;;
InChIKeySVNGBFLRTGEOPX-QHUNPCPLSA-H
MW3958.38 g/mol
LogP28.25
Rot. Bonds12

About hexakis(iridium);tris(N-methyl-1-[4-(methyliminomethyl)benzene-3,6-diid-1-yl]methanimine);hexakis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);hexakis(trifluoromethanesulfonate);bis(2,4,6-tripyridin-4-yl-1,3,5-triazine)

hexakis(iridium);tris(N-methyl-1-[4-(methyliminomethyl)benzene-3,6-diid-1-yl]methanimine);hexakis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);hexakis(trifluoromethanesulfonate);bis(2,4,6-tripyridin-4-yl-1,3,5-triazine) (PubChem CID 139253543) has the molecular formula C132H144F18Ir6N18O18S6-18 and a molecular weight of 3958.38 g/mol. Its IUPAC name is hexakis(iridium);tris(N-methyl-1-[4-(methyliminomethyl)benzene-3,6-diid-1-yl]methanimine);hexakis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);hexakis(trifluoromethanesulfonate);bis(2,4,6-tripyridin-4-yl-1,3,5-triazine).

Molecular Properties

Compound Namehexakis(iridium);tris(N-methyl-1-[4-(methyliminomethyl)benzene-3,6-diid-1-yl]methanimine);hexakis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);hexakis(trifluoromethanesulfonate);bis(2,4,6-tripyridin-4-yl-1,3,5-triazine)
PubChem CID139253543
Molecular FormulaC132H144F18Ir6N18O18S6-18
Molecular Weight3958.38 g/mol
Exact Mass3960.68
IUPAC Namehexakis(iridium);tris(N-methyl-1-[4-(methyliminomethyl)benzene-3,6-diid-1-yl]methanimine);hexakis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);hexakis(trifluoromethanesulfonate);bis(2,4,6-tripyridin-4-yl-1,3,5-triazine)
SMILESC/N=C/c1[c-]cc(/C=N/C)[c-]c1.C/N=C/c1[c-]cc(/C=N/C)[c-]c1.C/N=C/c1[c-]cc(/C=N/C)[c-]c1.Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].c1cc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)ccn1.c1cc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)ccn1
InChIInChI=1S/2C18H12N6.3C10H10N2.6C10H15.6CHF3O3S.6Ir/c2*1-7-19-8-2-13(1)16-22-17(14-3-9-20-10-4-14)24-18(23-16)15-5-11-21-12-6-15;3*1-11-7-9-3-5-10(6-4-9)8-12-2;6*1-6-7(2)9(4)10(5)8(6)3;6*2-1(3,4)8(5,6)7;;;;;;/h2*1-12H;3*3,6-8H,1-2H3;6*1-5H3;6*(H,5,6,7);;;;;;/q;;3*-2;6*-1;;;;;;;;;;;;/p-6/b;;3*11-7+,12-8+;;;;;;;;;;;;;;;;;;
InChIKeySVNGBFLRTGEOPX-QHUNPCPLSA-H
XLogP28.25
TPSA572.04 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds12
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003958.38
LogP ≤ 528.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze hexakis(iridium);tris(N-methyl-1-[4-(methyliminomethyl)benzene-3,6-diid-1-yl]methanimine);hexakis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);hexakis(trifluoromethanesulfonate);bis(2,4,6-tripyridin-4-yl-1,3,5-triazine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexakis(iridium);tris(N-methyl-1-[4-(methyliminomethyl)benzene-3,6-diid-1-yl]methanimine);hexakis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);hexakis(trifluoromethanesulfonate);bis(2,4,6-tripyridin-4-yl-1,3,5-triazine)?
The IUPAC name of hexakis(iridium);tris(N-methyl-1-[4-(methyliminomethyl)benzene-3,6-diid-1-yl]methanimine);hexakis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);hexakis(trifluoromethanesulfonate);bis(2,4,6-tripyridin-4-yl-1,3,5-triazine) (CID 139253543) is hexakis(iridium);tris(N-methyl-1-[4-(methyliminomethyl)benzene-3,6-diid-1-yl]methanimine);hexakis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);hexakis(trifluoromethanesulfonate);bis(2,4,6-tripyridin-4-yl-1,3,5-triazine).
What is the SMILES notation for hexakis(iridium);tris(N-methyl-1-[4-(methyliminomethyl)benzene-3,6-diid-1-yl]methanimine);hexakis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);hexakis(trifluoromethanesulfonate);bis(2,4,6-tripyridin-4-yl-1,3,5-triazine)?
The canonical SMILES for hexakis(iridium);tris(N-methyl-1-[4-(methyliminomethyl)benzene-3,6-diid-1-yl]methanimine);hexakis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);hexakis(trifluoromethanesulfonate);bis(2,4,6-tripyridin-4-yl-1,3,5-triazine) is C/N=C/c1[c-]cc(/C=N/C)[c-]c1.C/N=C/c1[c-]cc(/C=N/C)[c-]c1.C/N=C/c1[c-]cc(/C=N/C)[c-]c1.Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].c1cc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)ccn1.c1cc(-c2nc(-c3ccncc3)nc(-c3ccncc3)n2)ccn1.
What is the InChIKey of hexakis(iridium);tris(N-methyl-1-[4-(methyliminomethyl)benzene-3,6-diid-1-yl]methanimine);hexakis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);hexakis(trifluoromethanesulfonate);bis(2,4,6-tripyridin-4-yl-1,3,5-triazine)?
The InChIKey is SVNGBFLRTGEOPX-QHUNPCPLSA-H. The full InChI is InChI=1S/2C18H12N6.3C10H10N2.6C10H15.6CHF3O3S.6Ir/c2*1-7-19-8-2-13(1)16-22-17(14-3-9-20-10-4-14)24-18(23-16)15-5-11-21-12-6-15;3*1-11-7-9-3-5-10(6-4-9)8-12-2;6*1-6-7(2)9(4)10(5)8(6)3;6*2-1(3,4)8(5,6)7;;;;;;/h2*1-12H;3*3,6-8H,1-2H3;6*1-5H3;6*(H,5,6,7);;;;;;/q;;3*-2;6*-1;;;;;;;;;;;;/p-6/b;;3*11-7+,12-8+;;;;;;;;;;;;;;;;;;.
What are the key properties of hexakis(iridium);tris(N-methyl-1-[4-(methyliminomethyl)benzene-3,6-diid-1-yl]methanimine);hexakis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);hexakis(trifluoromethanesulfonate);bis(2,4,6-tripyridin-4-yl-1,3,5-triazine)?
hexakis(iridium);tris(N-methyl-1-[4-(methyliminomethyl)benzene-3,6-diid-1-yl]methanimine);hexakis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);hexakis(trifluoromethanesulfonate);bis(2,4,6-tripyridin-4-yl-1,3,5-triazine) has a molecular weight of 3958.38 g/mol, XLogP of 28.25, 12 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(iridium);tris(N-methyl-1-[4-(methyliminomethyl)benzene-3,6-diid-1-yl]methanimine);hexakis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);hexakis(trifluoromethanesulfonate);bis(2,4,6-tripyridin-4-yl-1,3,5-triazine) is sourced from PubChem (CID 139253543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).