iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);8-[4-[4-[8-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]pyrido[3,2-b]indol-5-yl]phenyl]phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C93H82IrN11 — CID 58947509

IUPACiridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);8-[4-[4-[8-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]pyrido[3,2-b]indol-5-yl]phenyl]phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCC(CC(C)c1ccc2c(c1)c1ncccc1n2-c1ccc(-c2ccc(-n3c4cccnc4c4ncccc43)cc2)cc1)c1c[c-]c(-c2nccn2-c2c(C)cc(C)cc2C)cc1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir+3]
InChIInChI=1S/C57H48N7.2C18H17N2.Ir/c1-6-40(41-13-15-44(16-14-41)57-61-30-31-62(57)56-38(4)32-36(2)33-39(56)5)34-37(3)45-21-26-49-48(35-45)53-50(10-7-27-58-53)63(49)46-22-17-42(18-23-46)43-19-24-47(25-20-43)64-51-11-8-28-59-54(51)55-52(64)12-9-29-60-55;2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h7-15,17-33,35,37,40H,6,34H2,1-5H3;2*4-7,9-12H,1-3H3;/q3*-1;+3
InChIKeyAGBPDYPXVVDGEW-UHFFFAOYSA-N
MW1545.97 g/mol
LogP22.53
Rot. Bonds14

About iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);8-[4-[4-[8-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]pyrido[3,2-b]indol-5-yl]phenyl]phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);8-[4-[4-[8-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]pyrido[3,2-b]indol-5-yl]phenyl]phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 58947509) has the molecular formula C93H82IrN11 and a molecular weight of 1545.97 g/mol. Its IUPAC name is iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);8-[4-[4-[8-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]pyrido[3,2-b]indol-5-yl]phenyl]phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Nameiridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);8-[4-[4-[8-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]pyrido[3,2-b]indol-5-yl]phenyl]phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID58947509
Molecular FormulaC93H82IrN11
Molecular Weight1545.97 g/mol
Exact Mass1545.64
IUPAC Nameiridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);8-[4-[4-[8-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]pyrido[3,2-b]indol-5-yl]phenyl]phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCC(CC(C)c1ccc2c(c1)c1ncccc1n2-c1ccc(-c2ccc(-n3c4cccnc4c4ncccc43)cc2)cc1)c1c[c-]c(-c2nccn2-c2c(C)cc(C)cc2C)cc1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir+3]
InChIInChI=1S/C57H48N7.2C18H17N2.Ir/c1-6-40(41-13-15-44(16-14-41)57-61-30-31-62(57)56-38(4)32-36(2)33-39(56)5)34-37(3)45-21-26-49-48(35-45)53-50(10-7-27-58-53)63(49)46-22-17-42(18-23-46)43-19-24-47(25-20-43)64-51-11-8-28-59-54(51)55-52(64)12-9-29-60-55;2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h7-15,17-33,35,37,40H,6,34H2,1-5H3;2*4-7,9-12H,1-3H3;/q3*-1;+3
InChIKeyAGBPDYPXVVDGEW-UHFFFAOYSA-N
XLogP22.53
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001545.97
LogP ≤ 522.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);8-[4-[4-[8-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]pyrido[3,2-b]indol-5-yl]phenyl]phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Related Compounds

3,6-bis[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole
CID 137100819
3-[4-(10-Fluorobenzo[c]carbazol-7-yl)-6-phenyl-1,3,5-triazin-2-yl]-11,19-diphenyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 68232743
3-[4,6-Bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene
CID 68357639
4-[2-(4-fluorophenyl)-5-[(5-methylindol-1-yl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
CID 71137558
7-(3,10-Diphenylpyrrolo[3,2-a]carbazol-7-yl)-10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(trifluoromethyl)phenyl]-3-phenylpyrrolo[3,2-a]carbazole
CID 90183058
7-(1,10-Diphenylpyrrolo[2,3-a]carbazol-7-yl)-10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(trifluoromethyl)phenyl]-3-phenylpyrrolo[3,2-a]carbazole
CID 90183220
4-[(1S)-1-(1,1-difluoroethyl)-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
CID 122666568
3-[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene
CID 126722824
8-[4-[4,6-Bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-2,6-di(carbazol-9-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 135131058
8-[4-[2,6-Bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 135131387
9-[4-[4-[3-[2-[6-(4-Carbazol-9-yl-2,3,5,6-tetrafluorophenyl)-2-[4-[6-[4-(4-carbazol-9-yl-2,3,5,6-tetrafluorophenyl)-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]phenyl]pyrimidin-4-yl]-4-pyridinyl]phenyl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]-2,3,5,6-tetrafluorophenyl]carbazole
CID 138593212
1-Methyl-2-(1-methylimidazol-2-yl)imidazole;bis(4-methyl-5-(2-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+)
CID 140775464

Frequently Asked Questions

What is the IUPAC name of iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);8-[4-[4-[8-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]pyrido[3,2-b]indol-5-yl]phenyl]phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);8-[4-[4-[8-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]pyrido[3,2-b]indol-5-yl]phenyl]phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 58947509) is iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);8-[4-[4-[8-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]pyrido[3,2-b]indol-5-yl]phenyl]phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);8-[4-[4-[8-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]pyrido[3,2-b]indol-5-yl]phenyl]phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);8-[4-[4-[8-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]pyrido[3,2-b]indol-5-yl]phenyl]phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CCC(CC(C)c1ccc2c(c1)c1ncccc1n2-c1ccc(-c2ccc(-n3c4cccnc4c4ncccc43)cc2)cc1)c1c[c-]c(-c2nccn2-c2c(C)cc(C)cc2C)cc1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir+3].
What is the InChIKey of iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);8-[4-[4-[8-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]pyrido[3,2-b]indol-5-yl]phenyl]phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is AGBPDYPXVVDGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H48N7.2C18H17N2.Ir/c1-6-40(41-13-15-44(16-14-41)57-61-30-31-62(57)56-38(4)32-36(2)33-39(56)5)34-37(3)45-21-26-49-48(35-45)53-50(10-7-27-58-53)63(49)46-22-17-42(18-23-46)43-19-24-47(25-20-43)64-51-11-8-28-59-54(51)55-52(64)12-9-29-60-55;2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h7-15,17-33,35,37,40H,6,34H2,1-5H3;2*4-7,9-12H,1-3H3;/q3*-1;+3.
What are the key properties of iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);8-[4-[4-[8-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]pyrido[3,2-b]indol-5-yl]phenyl]phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);8-[4-[4-[8-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]pyrido[3,2-b]indol-5-yl]phenyl]phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 1545.97 g/mol, XLogP of 22.53, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole);8-[4-[4-[8-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]pyrido[3,2-b]indol-5-yl]phenyl]phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 58947509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).