3-(8-butan-2-yloxydibenzofuran-2-yl)-9-[3-[3-[8-[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]dibenzofuran-2-yl]carbazol-9-yl]phenyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]pyridine

C113H93IrN9O3-2 — CID 58501599

IUPAC3-(8-butan-2-yloxydibenzofuran-2-yl)-9-[3-[3-[8-[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]dibenzofuran-2-yl]carbazol-9-yl]phenyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]pyridine
SMILESCCC(C)Oc1ccc2oc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccc(CCc%10c[c-]c(-c%11nccn%11-c%11c(C)cc(C)cc%11C)cc%10)cc9c8c7)ccc65)c4)cc3c2c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2ccccn2)c(C)c1.[Ir]
InChIInChI=1S/C78H59N4O3.C18H17N2.C17H17N3.Ir/c1-6-50(5)83-60-29-35-76-68(46-60)67-44-57(28-34-75(67)85-76)55-26-31-72-64(42-55)62-15-8-10-17-70(62)82(72)59-13-11-12-58(45-59)81-69-16-9-7-14-61(69)63-41-54(25-30-71(63)81)56-27-33-74-66(43-56)65-40-52(22-32-73(65)84-74)19-18-51-20-23-53(24-21-51)78-79-36-37-80(78)77-48(3)38-47(2)39-49(77)4;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;1-12-10-13(2)16(14(3)11-12)20-9-8-19-17(20)15-6-4-5-7-18-15;/h7-17,20-23,25-46,50H,6,18-19H2,1-5H3;4-7,9-12H,1-3H3;4-11H,1-3H3;/q2*-1;;
InChIKeyKZTGLJJQQZIKBX-UHFFFAOYSA-N
MW1817.26 g/mol
LogP28.68
Rot. Bonds16

About 3-(8-butan-2-yloxydibenzofuran-2-yl)-9-[3-[3-[8-[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]dibenzofuran-2-yl]carbazol-9-yl]phenyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]pyridine

3-(8-butan-2-yloxydibenzofuran-2-yl)-9-[3-[3-[8-[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]dibenzofuran-2-yl]carbazol-9-yl]phenyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]pyridine (PubChem CID 58501599) has the molecular formula C113H93IrN9O3-2 and a molecular weight of 1817.26 g/mol. Its IUPAC name is 3-(8-butan-2-yloxydibenzofuran-2-yl)-9-[3-[3-[8-[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]dibenzofuran-2-yl]carbazol-9-yl]phenyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]pyridine.

Molecular Properties

Compound Name3-(8-butan-2-yloxydibenzofuran-2-yl)-9-[3-[3-[8-[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]dibenzofuran-2-yl]carbazol-9-yl]phenyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]pyridine
PubChem CID58501599
Molecular FormulaC113H93IrN9O3-2
Molecular Weight1817.26 g/mol
Exact Mass1816.70
IUPAC Name3-(8-butan-2-yloxydibenzofuran-2-yl)-9-[3-[3-[8-[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]dibenzofuran-2-yl]carbazol-9-yl]phenyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]pyridine
SMILESCCC(C)Oc1ccc2oc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccc(CCc%10c[c-]c(-c%11nccn%11-c%11c(C)cc(C)cc%11C)cc%10)cc9c8c7)ccc65)c4)cc3c2c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2ccccn2)c(C)c1.[Ir]
InChIInChI=1S/C78H59N4O3.C18H17N2.C17H17N3.Ir/c1-6-50(5)83-60-29-35-76-68(46-60)67-44-57(28-34-75(67)85-76)55-26-31-72-64(42-55)62-15-8-10-17-70(62)82(72)59-13-11-12-58(45-59)81-69-16-9-7-14-61(69)63-41-54(25-30-71(63)81)56-27-33-74-66(43-56)65-40-52(22-32-73(65)84-74)19-18-51-20-23-53(24-21-51)78-79-36-37-80(78)77-48(3)38-47(2)39-49(77)4;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;1-12-10-13(2)16(14(3)11-12)20-9-8-19-17(20)15-6-4-5-7-18-15;/h7-17,20-23,25-46,50H,6,18-19H2,1-5H3;4-7,9-12H,1-3H3;4-11H,1-3H3;/q2*-1;;
InChIKeyKZTGLJJQQZIKBX-UHFFFAOYSA-N
XLogP28.68
TPSA111.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001817.26
LogP ≤ 528.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-(8-butan-2-yloxydibenzofuran-2-yl)-9-[3-[3-[8-[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]dibenzofuran-2-yl]carbazol-9-yl]phenyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]pyridine with MolForge

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Related Compounds

2-(4-butan-2-ylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;9-[8-[3-butan-2-yl-5-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
CID 159593461
9-[8-[3-(8-carbazol-9-yldibenzofuran-2-yl)-5-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
CID 58099636
[5-[3-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]propanoyloxy]-2-ethyl-4-methylpentyl] 3-[3-[8-(8-pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)pyrido[3,2-b]indol-5-yl]phenyl]propanoate;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 58099680
8-[3-[9-([1]benzofuro[3,2-b]pyridin-8-yl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-b]pyridine;9-[3-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]carbazole;iridium;N-[4-[4-[N-naphthalen-1-yl-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]naphthalen-1-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 158287968
[5-[3-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]propanoyloxy]-2-ethyl-4-methylpentyl] 3-[3-[8-(8-pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)pyrido[3,2-b]indol-5-yl]phenyl]propanoate;iridium;2-methylbutyl 3-[2-[9-[6-[3-(3-phenylcarbazol-9-yl)phenyl]dibenzothiophen-2-yl]carbazol-3-yl]phenyl]propanoate;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 158583869
tris(1-[2,6-dimethyl-4-(8-methyldibenzofuran-2-yl)phenyl]-2-phenylimidazole);iridium(3+)
CID 58947408
iridium(3+);5-[3-methyl-4-(2-methyl-4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]-8-[7-[9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]octan-3-yl]pyrido[3,2-b]indole;5-methyl-2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 59196729
iridium;9-phenyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide
CID 59171953
2-(3H-dibenzofuran-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]imidazole;3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;1-(2,6-dimethylphenyl)-2-phenylimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;pentakis(iridium);2-phenylpyridine;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 158170112
2-(3H-dibenzofuran-3-id-2-yl)-1-(2,6-dimethylphenyl)imidazole;3-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]-N,N-diphenylaniline;8-[3-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;1-(2,6-dimethylphenyl)-2-phenylimidazole;1-(4-ethenyl-2,6-dimethylphenyl)-2-phenylimidazole;pentakis(iridium);4-[1-(4-methoxy-2,6-dimethylphenyl)imidazol-2-yl]-3H-pyridin-3-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 161262943
5-[3,5-bis(8-carbazol-9-yldibenzofuran-2-yl)phenyl]-3-[4-[1-(2,3,4,5,6-pentamethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexane-2,4-diol;iridium(3+);bis(2-(4-methylbenzene-6-id-1-yl)-1-(2,3,4,5,6-pentamethylphenyl)imidazole)
CID 59196782
4-hydroxypent-3-en-2-one;tetrakis(iridium);1-methyl-2-phenylimidazole;1-phenoxy-2-phenylimidazole;1-phenyl-2-phenylimidazole;2-phenylpyridine;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;rhodium
CID 159706661

Frequently Asked Questions

What is the IUPAC name of 3-(8-butan-2-yloxydibenzofuran-2-yl)-9-[3-[3-[8-[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]dibenzofuran-2-yl]carbazol-9-yl]phenyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]pyridine?
The IUPAC name of 3-(8-butan-2-yloxydibenzofuran-2-yl)-9-[3-[3-[8-[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]dibenzofuran-2-yl]carbazol-9-yl]phenyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]pyridine (CID 58501599) is 3-(8-butan-2-yloxydibenzofuran-2-yl)-9-[3-[3-[8-[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]dibenzofuran-2-yl]carbazol-9-yl]phenyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]pyridine.
What is the SMILES notation for 3-(8-butan-2-yloxydibenzofuran-2-yl)-9-[3-[3-[8-[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]dibenzofuran-2-yl]carbazol-9-yl]phenyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]pyridine?
The canonical SMILES for 3-(8-butan-2-yloxydibenzofuran-2-yl)-9-[3-[3-[8-[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]dibenzofuran-2-yl]carbazol-9-yl]phenyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]pyridine is CCC(C)Oc1ccc2oc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccc(CCc%10c[c-]c(-c%11nccn%11-c%11c(C)cc(C)cc%11C)cc%10)cc9c8c7)ccc65)c4)cc3c2c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2ccccn2)c(C)c1.[Ir].
What is the InChIKey of 3-(8-butan-2-yloxydibenzofuran-2-yl)-9-[3-[3-[8-[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]dibenzofuran-2-yl]carbazol-9-yl]phenyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]pyridine?
The InChIKey is KZTGLJJQQZIKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H59N4O3.C18H17N2.C17H17N3.Ir/c1-6-50(5)83-60-29-35-76-68(46-60)67-44-57(28-34-75(67)85-76)55-26-31-72-64(42-55)62-15-8-10-17-70(62)82(72)59-13-11-12-58(45-59)81-69-16-9-7-14-61(69)63-41-54(25-30-71(63)81)56-27-33-74-66(43-56)65-40-52(22-32-73(65)84-74)19-18-51-20-23-53(24-21-51)78-79-36-37-80(78)77-48(3)38-47(2)39-49(77)4;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;1-12-10-13(2)16(14(3)11-12)20-9-8-19-17(20)15-6-4-5-7-18-15;/h7-17,20-23,25-46,50H,6,18-19H2,1-5H3;4-7,9-12H,1-3H3;4-11H,1-3H3;/q2*-1;;.
What are the key properties of 3-(8-butan-2-yloxydibenzofuran-2-yl)-9-[3-[3-[8-[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]dibenzofuran-2-yl]carbazol-9-yl]phenyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]pyridine?
3-(8-butan-2-yloxydibenzofuran-2-yl)-9-[3-[3-[8-[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]dibenzofuran-2-yl]carbazol-9-yl]phenyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]pyridine has a molecular weight of 1817.26 g/mol, XLogP of 28.68, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-butan-2-yloxydibenzofuran-2-yl)-9-[3-[3-[8-[2-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]ethyl]dibenzofuran-2-yl]carbazol-9-yl]phenyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]pyridine is sourced from PubChem (CID 58501599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).