9-[4-[5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-2-phenyl-4-pyridinyl]phenyl]carbazole;iridium(3+)

C69H48F3IrN4 — CID 165148663

IUPAC9-[4-[5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-2-phenyl-4-pyridinyl]phenyl]carbazole;iridium(3+)
SMILES[2H]C([2H])([2H])c1cc(-c2[c-]cc(F)cc2)ncc1CCc1cc(CCc2cnc(-c3[c-]cc(F)cc3)cc2C([2H])([2H])[2H])cc(-c2cc(F)ccc2-c2cnc(-c3[c-]cccc3)cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c1.[Ir+3]
InChIInChI=1S/C69H48F3N4.Ir/c1-44-34-65(50-20-26-55(70)27-21-50)73-41-52(44)18-16-46-36-47(17-19-53-42-74-66(35-45(53)2)51-22-28-56(71)29-23-51)38-54(37-46)62-39-57(72)30-33-59(62)64-43-75-67(49-10-4-3-5-11-49)40-63(64)48-24-31-58(32-25-48)76-68-14-8-6-12-60(68)61-13-7-9-15-69(61)76;/h3-10,12-15,20,22,24-43H,16-19H2,1-2H3;/q-3;+3/i1D3,2D3;
InChIKeyJHKLUDANKPWELE-TXHXQZCNSA-N
MW1188.42 g/mol
LogP16.97
Rot. Bonds15

About 9-[4-[5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-2-phenyl-4-pyridinyl]phenyl]carbazole;iridium(3+)

9-[4-[5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-2-phenyl-4-pyridinyl]phenyl]carbazole;iridium(3+) (PubChem CID 165148663) has the molecular formula C69H48F3IrN4 and a molecular weight of 1188.42 g/mol. Its IUPAC name is 9-[4-[5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-2-phenyl-4-pyridinyl]phenyl]carbazole;iridium(3+).

Molecular Properties

Compound Name9-[4-[5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-2-phenyl-4-pyridinyl]phenyl]carbazole;iridium(3+)
PubChem CID165148663
Molecular FormulaC69H48F3IrN4
Molecular Weight1188.42 g/mol
Exact Mass1188.38
IUPAC Name9-[4-[5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-2-phenyl-4-pyridinyl]phenyl]carbazole;iridium(3+)
SMILES[2H]C([2H])([2H])c1cc(-c2[c-]cc(F)cc2)ncc1CCc1cc(CCc2cnc(-c3[c-]cc(F)cc3)cc2C([2H])([2H])[2H])cc(-c2cc(F)ccc2-c2cnc(-c3[c-]cccc3)cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c1.[Ir+3]
InChIInChI=1S/C69H48F3N4.Ir/c1-44-34-65(50-20-26-55(70)27-21-50)73-41-52(44)18-16-46-36-47(17-19-53-42-74-66(35-45(53)2)51-22-28-56(71)29-23-51)38-54(37-46)62-39-57(72)30-33-59(62)64-43-75-67(49-10-4-3-5-11-49)40-63(64)48-24-31-58(32-25-48)76-68-14-8-6-12-60(68)61-13-7-9-15-69(61)76;/h3-10,12-15,20,22,24-43H,16-19H2,1-2H3;/q-3;+3/i1D3,2D3;
InChIKeyJHKLUDANKPWELE-TXHXQZCNSA-N
XLogP16.97
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001188.42
LogP ≤ 516.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[4-[5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-2-phenyl-4-pyridinyl]phenyl]carbazole;iridium(3+) with MolForge

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Related Compounds

5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-6-fluorophenyl]-4-dibenzothiophen-3-yl-2-phenylpyridine;iridium(3+)
CID 165149452
2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine;iridium(3+)
CID 164776236
3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]-4-fluorophenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-phenylpyrido[4,3-b]indole;iridium(3+)
CID 165148907
5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]-4-fluorophenyl]-2-phenyl-4-(4-phenylphenyl)pyridine
CID 165148575
iridium(3+);2-phenyl-5-[2-[3-[4-[4-[4-(4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine
CID 165148678
bis(iridium(3+));4-methyl-2-phenyl-5-[2-[3-[2-[6-phenyl-4-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]-3-pyridinyl]phenyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine;4-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]phenyl]-1-phenyl-6-[4-(5-tricyclo[3.3.2.02,8]deca-3,6,9-trienyl)phenyl]isoquinoline
CID 163857455
5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-(3-tert-butylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)
CID 164717263
2-(4-fluorophenyl)-5-[2-[3-[3-fluoro-2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]-5-[2-[6-(4-fluorophenyl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine
CID 165148206
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-4-fluorophenyl]-2-(3H-dibenzofuran-3-id-4-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)
CID 176729019
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4,6-difluorodibenzofuran-3-yl)-2-phenylpyridine;iridium(3+)
CID 165149028
2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine
CID 168821649
tris(iridium(3+));tris(2-phenylpyridine);hexakis(9-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]carbazole)
CID 162273497

Frequently Asked Questions

What is the IUPAC name of 9-[4-[5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-2-phenyl-4-pyridinyl]phenyl]carbazole;iridium(3+)?
The IUPAC name of 9-[4-[5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-2-phenyl-4-pyridinyl]phenyl]carbazole;iridium(3+) (CID 165148663) is 9-[4-[5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-2-phenyl-4-pyridinyl]phenyl]carbazole;iridium(3+).
What is the SMILES notation for 9-[4-[5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-2-phenyl-4-pyridinyl]phenyl]carbazole;iridium(3+)?
The canonical SMILES for 9-[4-[5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-2-phenyl-4-pyridinyl]phenyl]carbazole;iridium(3+) is [2H]C([2H])([2H])c1cc(-c2[c-]cc(F)cc2)ncc1CCc1cc(CCc2cnc(-c3[c-]cc(F)cc3)cc2C([2H])([2H])[2H])cc(-c2cc(F)ccc2-c2cnc(-c3[c-]cccc3)cc2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c1.[Ir+3].
What is the InChIKey of 9-[4-[5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-2-phenyl-4-pyridinyl]phenyl]carbazole;iridium(3+)?
The InChIKey is JHKLUDANKPWELE-TXHXQZCNSA-N. The full InChI is InChI=1S/C69H48F3N4.Ir/c1-44-34-65(50-20-26-55(70)27-21-50)73-41-52(44)18-16-46-36-47(17-19-53-42-74-66(35-45(53)2)51-22-28-56(71)29-23-51)38-54(37-46)62-39-57(72)30-33-59(62)64-43-75-67(49-10-4-3-5-11-49)40-63(64)48-24-31-58(32-25-48)76-68-14-8-6-12-60(68)61-13-7-9-15-69(61)76;/h3-10,12-15,20,22,24-43H,16-19H2,1-2H3;/q-3;+3/i1D3,2D3;.
What are the key properties of 9-[4-[5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-2-phenyl-4-pyridinyl]phenyl]carbazole;iridium(3+)?
9-[4-[5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-2-phenyl-4-pyridinyl]phenyl]carbazole;iridium(3+) has a molecular weight of 1188.42 g/mol, XLogP of 16.97, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[5-[2-[3,5-bis[2-[6-(4-fluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-4-fluorophenyl]-2-phenyl-4-pyridinyl]phenyl]carbazole;iridium(3+) is sourced from PubChem (CID 165148663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).