coronene;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)

C156H156F18Ir6N18O18S6-18 — CID 139253542

About coronene;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)

coronene;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 139253542) has the molecular formula C156H156F18Ir6N18O18S6-18 and a molecular weight of 4258.74 g/mol. Its IUPAC name is coronene;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 Name: coronene;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: 139253542
• Molecular Formula: C156H156F18Ir6N18O18S6-18
• Molecular Weight: 4258.74 g/mol
• Exact Mass: 4260.78
• IUPAC Name: coronene;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)
• SMILES: 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.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61
• InChI: InChI=1S/C24H12.2C18H12N6.3C10H10N2.6C10H15.6CHF3O3S.6Ir/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;2*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;;;;;;/h3*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+
• InChIKey: VDOFYAWUBREBTG-UVQGABCBSA-H
• XLogP: 35.17
• TPSA: 572.04 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 12
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4258.74
LogP ≤ 5	35.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of coronene;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 coronene;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 139253542) is coronene;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 coronene;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 coronene;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.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.

What is the InChIKey of coronene;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 VDOFYAWUBREBTG-UVQGABCBSA-H. The full InChI is InChI=1S/C24H12.2C18H12N6.3C10H10N2.6C10H15.6CHF3O3S.6Ir/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;2*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;;;;;;/h3*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 coronene;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)?

coronene;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 4258.74 g/mol, XLogP of 35.17, 12 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for coronene;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 139253542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).