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)

C122H109IrN8O4 — CID 59196782

IUPAC5-[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)
SMILESCc1c(C)c(C)c(-n2ccnc2-c2[c-]cc(C(C(C)O)C(O)C(C)c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)c3)cc2)c(C)c1C.Cc1c[c-]c(-c2nccn2-c2c(C)c(C)c(C)c(C)c2C)cc1.Cc1c[c-]c(-c2nccn2-c2c(C)c(C)c(C)c(C)c2C)cc1.[Ir+3]
InChIInChI=1S/C80H63N4O4.2C21H23N2.Ir/c1-45-46(2)48(4)78(49(5)47(45)3)82-37-36-81-80(82)53-26-24-52(25-27-53)77(51(7)85)79(86)50(6)56-38-57(54-28-32-73-65(41-54)67-43-59(30-34-75(67)87-73)83-69-20-12-8-16-61(69)62-17-9-13-21-70(62)83)40-58(39-56)55-29-33-74-66(42-55)68-44-60(31-35-76(68)88-74)84-71-22-14-10-18-63(71)64-19-11-15-23-72(64)84;2*1-13-7-9-19(10-8-13)21-22-11-12-23(21)20-17(5)15(3)14(2)16(4)18(20)6;/h8-26,28-44,50-51,77,79,85-86H,1-7H3;2*7-9,11-12H,1-6H3;/q3*-1;+3
InChIKeyQHFILZVQVRQHFE-UHFFFAOYSA-N
MW1943.48 g/mol
LogP30.22
Rot. Bonds15

About 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)

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) (PubChem CID 59196782) has the molecular formula C122H109IrN8O4 and a molecular weight of 1943.48 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name5-[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)
PubChem CID59196782
Molecular FormulaC122H109IrN8O4
Molecular Weight1943.48 g/mol
Exact Mass1942.82
IUPAC Name5-[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)
SMILESCc1c(C)c(C)c(-n2ccnc2-c2[c-]cc(C(C(C)O)C(O)C(C)c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)c3)cc2)c(C)c1C.Cc1c[c-]c(-c2nccn2-c2c(C)c(C)c(C)c(C)c2C)cc1.Cc1c[c-]c(-c2nccn2-c2c(C)c(C)c(C)c(C)c2C)cc1.[Ir+3]
InChIInChI=1S/C80H63N4O4.2C21H23N2.Ir/c1-45-46(2)48(4)78(49(5)47(45)3)82-37-36-81-80(82)53-26-24-52(25-27-53)77(51(7)85)79(86)50(6)56-38-57(54-28-32-73-65(41-54)67-43-59(30-34-75(67)87-73)83-69-20-12-8-16-61(69)62-17-9-13-21-70(62)83)40-58(39-56)55-29-33-74-66(42-55)68-44-60(31-35-76(68)88-74)84-71-22-14-10-18-63(71)64-19-11-15-23-72(64)84;2*1-13-7-9-19(10-8-13)21-22-11-12-23(21)20-17(5)15(3)14(2)16(4)18(20)6;/h8-26,28-44,50-51,77,79,85-86H,1-7H3;2*7-9,11-12H,1-6H3;/q3*-1;+3
InChIKeyQHFILZVQVRQHFE-UHFFFAOYSA-N
XLogP30.22
TPSA130.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001943.48
LogP ≤ 530.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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) 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
9-[3-carbazol-9-yl-5-[8-[2,4-dimethyl-3-(2-phenylimidazol-1-yl)phenyl]dibenzofuran-2-yl]phenyl]carbazole
CID 71278024
tris(1-[2,6-dimethyl-4-(8-methyldibenzofuran-2-yl)phenyl]-2-phenylimidazole);iridium(3+)
CID 58947408
9-[4-[1-(2,3,4,5,6-pentamethylphenyl)imidazol-2-yl]phenyl]carbazole
CID 140800046
9-[8-[8-(8-carbazol-9-yldibenzofuran-2-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]carbazole
CID 59348295
[3-[3-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]phenyl]-tris(3-methylphenyl)silane
CID 140702801
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
9-[8-[8-(8-carbazol-9-yldibenzofuran-2-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]carbazole;9-[8-[3-[3-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]phenyl]dibenzofuran-2-yl]carbazole
CID 158645763
3-phenyl-9-[8-[3-phenyl-5-(3-phenylphenyl)phenyl]dibenzofuran-2-yl]carbazole
CID 170390017
9-[16-(16-carbazol-9-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]carbazole
CID 59147197
9-dibenzofuran-2-yl-3-[3-(3-dibenzofuran-2-ylphenyl)phenyl]carbazole
CID 123818422

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Cc1c(C)c(C)c(-n2ccnc2-c2[c-]cc(C(C(C)O)C(O)C(C)c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)c3)cc2)c(C)c1C.Cc1c[c-]c(-c2nccn2-c2c(C)c(C)c(C)c(C)c2C)cc1.Cc1c[c-]c(-c2nccn2-c2c(C)c(C)c(C)c(C)c2C)cc1.[Ir+3].
What is the InChIKey of 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)?
The InChIKey is QHFILZVQVRQHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H63N4O4.2C21H23N2.Ir/c1-45-46(2)48(4)78(49(5)47(45)3)82-37-36-81-80(82)53-26-24-52(25-27-53)77(51(7)85)79(86)50(6)56-38-57(54-28-32-73-65(41-54)67-43-59(30-34-75(67)87-73)83-69-20-12-8-16-61(69)62-17-9-13-21-70(62)83)40-58(39-56)55-29-33-74-66(42-55)68-44-60(31-35-76(68)88-74)84-71-22-14-10-18-63(71)64-19-11-15-23-72(64)84;2*1-13-7-9-19(10-8-13)21-22-11-12-23(21)20-17(5)15(3)14(2)16(4)18(20)6;/h8-26,28-44,50-51,77,79,85-86H,1-7H3;2*7-9,11-12H,1-6H3;/q3*-1;+3.
What are the key properties of 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)?
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) has a molecular weight of 1943.48 g/mol, XLogP of 30.22, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 59196782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).