3-[8-butan-2-yloxy-6-[2-methyl-3-(9-phenylcarbazol-3-yl)indol-1-yl]dibenzofuran-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(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)

C141H111IrN10O3 — CID 58059141

IUPAC3-[8-butan-2-yloxy-6-[2-methyl-3-(9-phenylcarbazol-3-yl)indol-1-yl]dibenzofuran-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(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
SMILESCCC(C)Oc1cc(-n2c(C)c(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3ccccc32)c2oc3ccc(-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-c2[c-]cccc2)c(C)c1.[Ir+3]
InChIInChI=1S/C105H77N6O3.2C18H17N2.Ir/c1-7-66(5)112-79-61-90-89-58-74(43-49-101(89)114-104(90)98(62-79)108-67(6)102(83-27-14-18-31-94(83)108)75-41-46-95-86(59-75)82-26-11-15-28-91(82)109(95)76-20-9-8-10-21-76)72-40-45-97-85(56-72)81-25-13-17-30-93(81)111(97)78-23-19-22-77(60-78)110-92-29-16-12-24-80(92)84-55-71(39-44-96(84)110)73-42-48-100-88(57-73)87-54-69(36-47-99(87)113-100)33-32-68-34-37-70(38-35-68)105-106-50-51-107(105)103-64(3)52-63(2)53-65(103)4;2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h8-31,34-37,39-62,66H,7,32-33H2,1-6H3;2*4-7,9-12H,1-3H3;/q3*-1;+3
InChIKeyLHRZSPCUUUAVFH-UHFFFAOYSA-N
MW2185.72 g/mol
LogP36.10
Rot. Bonds19

About 3-[8-butan-2-yloxy-6-[2-methyl-3-(9-phenylcarbazol-3-yl)indol-1-yl]dibenzofuran-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(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)

3-[8-butan-2-yloxy-6-[2-methyl-3-(9-phenylcarbazol-3-yl)indol-1-yl]dibenzofuran-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(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) (PubChem CID 58059141) has the molecular formula C141H111IrN10O3 and a molecular weight of 2185.72 g/mol. Its IUPAC name is 3-[8-butan-2-yloxy-6-[2-methyl-3-(9-phenylcarbazol-3-yl)indol-1-yl]dibenzofuran-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(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole).

Molecular Properties

Compound Name3-[8-butan-2-yloxy-6-[2-methyl-3-(9-phenylcarbazol-3-yl)indol-1-yl]dibenzofuran-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(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
PubChem CID58059141
Molecular FormulaC141H111IrN10O3
Molecular Weight2185.72 g/mol
Exact Mass2184.85
IUPAC Name3-[8-butan-2-yloxy-6-[2-methyl-3-(9-phenylcarbazol-3-yl)indol-1-yl]dibenzofuran-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(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
SMILESCCC(C)Oc1cc(-n2c(C)c(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3ccccc32)c2oc3ccc(-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-c2[c-]cccc2)c(C)c1.[Ir+3]
InChIInChI=1S/C105H77N6O3.2C18H17N2.Ir/c1-7-66(5)112-79-61-90-89-58-74(43-49-101(89)114-104(90)98(62-79)108-67(6)102(83-27-14-18-31-94(83)108)75-41-46-95-86(59-75)82-26-11-15-28-91(82)109(95)76-20-9-8-10-21-76)72-40-45-97-85(56-72)81-25-13-17-30-93(81)111(97)78-23-19-22-77(60-78)110-92-29-16-12-24-80(92)84-55-71(39-44-96(84)110)73-42-48-100-88(57-73)87-54-69(36-47-99(87)113-100)33-32-68-34-37-70(38-35-68)105-106-50-51-107(105)103-64(3)52-63(2)53-65(103)4;2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h8-31,34-37,39-62,66H,7,32-33H2,1-6H3;2*4-7,9-12H,1-3H3;/q3*-1;+3
InChIKeyLHRZSPCUUUAVFH-UHFFFAOYSA-N
XLogP36.10
TPSA108.69 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms155
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002185.72
LogP ≤ 536.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[8-butan-2-yloxy-6-[2-methyl-3-(9-phenylcarbazol-3-yl)indol-1-yl]dibenzofuran-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(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-butan-2-yloxy-6-[2-methyl-3-(9-phenylcarbazol-3-yl)indol-1-yl]dibenzofuran-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(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?
The IUPAC name of 3-[8-butan-2-yloxy-6-[2-methyl-3-(9-phenylcarbazol-3-yl)indol-1-yl]dibenzofuran-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(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) (CID 58059141) is 3-[8-butan-2-yloxy-6-[2-methyl-3-(9-phenylcarbazol-3-yl)indol-1-yl]dibenzofuran-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(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole).
What is the SMILES notation for 3-[8-butan-2-yloxy-6-[2-methyl-3-(9-phenylcarbazol-3-yl)indol-1-yl]dibenzofuran-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(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?
The canonical SMILES for 3-[8-butan-2-yloxy-6-[2-methyl-3-(9-phenylcarbazol-3-yl)indol-1-yl]dibenzofuran-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(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) is CCC(C)Oc1cc(-n2c(C)c(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3ccccc32)c2oc3ccc(-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-c2[c-]cccc2)c(C)c1.[Ir+3].
What is the InChIKey of 3-[8-butan-2-yloxy-6-[2-methyl-3-(9-phenylcarbazol-3-yl)indol-1-yl]dibenzofuran-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(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?
The InChIKey is LHRZSPCUUUAVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H77N6O3.2C18H17N2.Ir/c1-7-66(5)112-79-61-90-89-58-74(43-49-101(89)114-104(90)98(62-79)108-67(6)102(83-27-14-18-31-94(83)108)75-41-46-95-86(59-75)82-26-11-15-28-91(82)109(95)76-20-9-8-10-21-76)72-40-45-97-85(56-72)81-25-13-17-30-93(81)111(97)78-23-19-22-77(60-78)110-92-29-16-12-24-80(92)84-55-71(39-44-96(84)110)73-42-48-100-88(57-73)87-54-69(36-47-99(87)113-100)33-32-68-34-37-70(38-35-68)105-106-50-51-107(105)103-64(3)52-63(2)53-65(103)4;2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h8-31,34-37,39-62,66H,7,32-33H2,1-6H3;2*4-7,9-12H,1-3H3;/q3*-1;+3.
What are the key properties of 3-[8-butan-2-yloxy-6-[2-methyl-3-(9-phenylcarbazol-3-yl)indol-1-yl]dibenzofuran-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(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?
3-[8-butan-2-yloxy-6-[2-methyl-3-(9-phenylcarbazol-3-yl)indol-1-yl]dibenzofuran-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(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) has a molecular weight of 2185.72 g/mol, XLogP of 36.10, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-butan-2-yloxy-6-[2-methyl-3-(9-phenylcarbazol-3-yl)indol-1-yl]dibenzofuran-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(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) is sourced from PubChem (CID 58059141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).