9-[3-[3-carbazol-9-yl-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]carbazole;3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole

C163H107IrN7O2S3-2 — CID 158969796

IUPAC9-[3-[3-carbazol-9-yl-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]carbazole;3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole
SMILESCc1cc(C)c(C2C=CN=C2c2[c-]cccc2)c(C)c1.Cc1cc(Cn2c3ccccc3c3cc(-c4cc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc5c4sc4ccccc45)ccc32)cc(C)c1-n1ccnc1-c1[c-]cccc1.[Ir].c1ccc2c(c1)sc1c(-c3cccc4c3oc3ccc(-c5cc(-c6cc(-c7ccc8oc9c(-c%10cccc%11c%10sc%10ccccc%10%11)cccc9c8c7)cc(-n7c8ccccc8c8ccccc87)c6)cc(-n6c7ccccc7c7ccccc76)c5)cc34)cccc12
InChIInChI=1S/C84H48N2O2S2.C60H41N4S.C19H18N.Ir/c1-7-31-73-57(17-1)58-18-2-8-32-74(58)85(73)55-43-51(49-37-39-77-71(47-49)65-25-13-23-63(81(65)87-77)69-29-15-27-67-61-21-5-11-35-79(61)89-83(67)69)41-53(45-55)54-42-52(44-56(46-54)86-75-33-9-3-19-59(75)60-20-4-10-34-76(60)86)50-38-40-78-72(48-50)66-26-14-24-64(82(66)88-78)70-30-16-28-68-62-22-6-12-36-80(62)90-84(68)70;1-38-31-40(32-39(2)58(38)62-30-29-61-60(62)41-15-4-3-5-16-41)37-63-53-23-10-6-21-48(53)51-34-43(27-28-54(51)63)50-35-44(36-52-49-22-9-13-26-57(49)65-59(50)52)42-17-14-18-45(33-42)64-55-24-11-7-19-46(55)47-20-8-12-25-56(47)64;1-13-11-14(2)18(15(3)12-13)17-9-10-20-19(17)16-7-5-4-6-8-16;/h1-48H;3-15,17-36H,37H2,1-2H3;4-7,9-12,17H,1-3H3;/q;2*-1;
InChIKeyHVAWCTZYJOWPTF-UHFFFAOYSA-N
MW2484.11 g/mol
LogP45.17
Rot. Bonds16

About 9-[3-[3-carbazol-9-yl-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]carbazole;3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole

9-[3-[3-carbazol-9-yl-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]carbazole;3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole (PubChem CID 158969796) has the molecular formula C163H107IrN7O2S3-2 and a molecular weight of 2484.11 g/mol. Its IUPAC name is 9-[3-[3-carbazol-9-yl-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]carbazole;3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole.

Molecular Properties

Compound Name9-[3-[3-carbazol-9-yl-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]carbazole;3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole
PubChem CID158969796
Molecular FormulaC163H107IrN7O2S3-2
Molecular Weight2484.11 g/mol
Exact Mass2482.73
IUPAC Name9-[3-[3-carbazol-9-yl-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]carbazole;3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole
SMILESCc1cc(C)c(C2C=CN=C2c2[c-]cccc2)c(C)c1.Cc1cc(Cn2c3ccccc3c3cc(-c4cc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc5c4sc4ccccc45)ccc32)cc(C)c1-n1ccnc1-c1[c-]cccc1.[Ir].c1ccc2c(c1)sc1c(-c3cccc4c3oc3ccc(-c5cc(-c6cc(-c7ccc8oc9c(-c%10cccc%11c%10sc%10ccccc%10%11)cccc9c8c7)cc(-n7c8ccccc8c8ccccc87)c6)cc(-n6c7ccccc7c7ccccc76)c5)cc34)cccc12
InChIInChI=1S/C84H48N2O2S2.C60H41N4S.C19H18N.Ir/c1-7-31-73-57(17-1)58-18-2-8-32-74(58)85(73)55-43-51(49-37-39-77-71(47-49)65-25-13-23-63(81(65)87-77)69-29-15-27-67-61-21-5-11-35-79(61)89-83(67)69)41-53(45-55)54-42-52(44-56(46-54)86-75-33-9-3-19-59(75)60-20-4-10-34-76(60)86)50-38-40-78-72(48-50)66-26-14-24-64(82(66)88-78)70-30-16-28-68-62-22-6-12-36-80(62)90-84(68)70;1-38-31-40(32-39(2)58(38)62-30-29-61-60(62)41-15-4-3-5-16-41)37-63-53-23-10-6-21-48(53)51-34-43(27-28-54(51)63)50-35-44(36-52-49-22-9-13-26-57(49)65-59(50)52)42-17-14-18-45(33-42)64-55-24-11-7-19-46(55)47-20-8-12-25-56(47)64;1-13-11-14(2)18(15(3)12-13)17-9-10-20-19(17)16-7-5-4-6-8-16;/h1-48H;3-15,17-36H,37H2,1-2H3;4-7,9-12,17H,1-3H3;/q;2*-1;
InChIKeyHVAWCTZYJOWPTF-UHFFFAOYSA-N
XLogP45.17
TPSA76.18 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002484.11
LogP ≤ 545.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 9-[3-[3-carbazol-9-yl-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]carbazole;3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole with MolForge

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Related Compounds

CID 157388239
CID 157388239
CID 157442309
CID 157442309
1-(2,6-diphenylphenyl)-2-[5-(4-fluorophenyl)-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl]benzimidazole;1-(2,4-diphenylphenyl)-2-[7-(2-fluorophenyl)-1-phenyl-3H-dibenzofuran-3-id-4-yl]benzimidazole;1-(2,5-diphenylphenyl)-7-fluoro-2-[8-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;tris(iridium);tris(trimethyl-(6-phenyl-3-pyridinyl)germane)
CID 157463071
CID 157652393
CID 157652393
CID 159393370
CID 159393370
6-Dibenzothiophen-2-yl-3-isocyano-1,9-diphenylcarbazole;3,9-di(dibenzofuran-2-yl)-6-isocyanocarbazole;3-isocyano-6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole
CID 160492128
12-Dibenzothiophen-4-yl-23-thia-10-azahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;20-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-18-methyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;17-methyl-20-(9-phenylcarbazol-3-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 161901264
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 167339143
[22-Dibenzothiophen-2-yl-7-(3,5-difluorophenyl)-1',2'-dimethylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
CID 167356195
CID 176617836
CID 176617836
bis(2-(3H-dibenzofuran-3-id-2-yl)-1-(2,4,6-trimethylphenyl)imidazole);2-(2,9-dihydrofluoren-2-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole;iridium(3+)
CID 57648548
4-[3-[8-[3-[4,6-Bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 57958245

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-carbazol-9-yl-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]carbazole;3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole?
The IUPAC name of 9-[3-[3-carbazol-9-yl-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]carbazole;3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole (CID 158969796) is 9-[3-[3-carbazol-9-yl-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]carbazole;3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole.
What is the SMILES notation for 9-[3-[3-carbazol-9-yl-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]carbazole;3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole?
The canonical SMILES for 9-[3-[3-carbazol-9-yl-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]carbazole;3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole is Cc1cc(C)c(C2C=CN=C2c2[c-]cccc2)c(C)c1.Cc1cc(Cn2c3ccccc3c3cc(-c4cc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc5c4sc4ccccc45)ccc32)cc(C)c1-n1ccnc1-c1[c-]cccc1.[Ir].c1ccc2c(c1)sc1c(-c3cccc4c3oc3ccc(-c5cc(-c6cc(-c7ccc8oc9c(-c%10cccc%11c%10sc%10ccccc%10%11)cccc9c8c7)cc(-n7c8ccccc8c8ccccc87)c6)cc(-n6c7ccccc7c7ccccc76)c5)cc34)cccc12.
What is the InChIKey of 9-[3-[3-carbazol-9-yl-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]carbazole;3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole?
The InChIKey is HVAWCTZYJOWPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H48N2O2S2.C60H41N4S.C19H18N.Ir/c1-7-31-73-57(17-1)58-18-2-8-32-74(58)85(73)55-43-51(49-37-39-77-71(47-49)65-25-13-23-63(81(65)87-77)69-29-15-27-67-61-21-5-11-35-79(61)89-83(67)69)41-53(45-55)54-42-52(44-56(46-54)86-75-33-9-3-19-59(75)60-20-4-10-34-76(60)86)50-38-40-78-72(48-50)66-26-14-24-64(82(66)88-78)70-30-16-28-68-62-22-6-12-36-80(62)90-84(68)70;1-38-31-40(32-39(2)58(38)62-30-29-61-60(62)41-15-4-3-5-16-41)37-63-53-23-10-6-21-48(53)51-34-43(27-28-54(51)63)50-35-44(36-52-49-22-9-13-26-57(49)65-59(50)52)42-17-14-18-45(33-42)64-55-24-11-7-19-46(55)47-20-8-12-25-56(47)64;1-13-11-14(2)18(15(3)12-13)17-9-10-20-19(17)16-7-5-4-6-8-16;/h1-48H;3-15,17-36H,37H2,1-2H3;4-7,9-12,17H,1-3H3;/q;2*-1;.
What are the key properties of 9-[3-[3-carbazol-9-yl-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]carbazole;3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole?
9-[3-[3-carbazol-9-yl-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]carbazole;3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole has a molecular weight of 2484.11 g/mol, XLogP of 45.17, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[3-carbazol-9-yl-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]carbazole;3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-3-(2,4,6-trimethylphenyl)-3H-pyrrole is sourced from PubChem (CID 158969796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).