2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)

C91H107B3IrN3O6 — CID 153438976

IUPAC2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3C3CC(c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4B4OC(C)(C)C(C)(C)O4)CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4B4OC(C)(C)C(C)(C)O4)C3)c(B3OC(C)(C)C(C)(C)O3)c2)c1.[Ir+3]
InChIInChI=1S/C91H107B3N3O6.Ir/c1-82(2,3)63-36-40-69(75(53-63)74-39-35-59(81-56-66(43-46-97-81)85(10,11)12)52-78(74)94-102-90(21,22)91(23,24)103-94)62-48-60(67-29-25-27-31-70(67)72-37-33-57(79-54-64(41-44-95-79)83(4,5)6)50-76(72)92-98-86(13,14)87(15,16)99-92)47-61(49-62)68-30-26-28-32-71(68)73-38-34-58(80-55-65(42-45-96-80)84(7,8)9)51-77(73)93-100-88(17,18)89(19,20)101-93;/h25-32,36-46,50-56,60-62H,47-49H2,1-24H3;/q-3;+3
InChIKeyMXWNAUJSUTYQPG-UHFFFAOYSA-N
MW1563.52 g/mol
LogP20.19
Rot. Bonds12

About 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)

2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) (PubChem CID 153438976) has the molecular formula C91H107B3IrN3O6 and a molecular weight of 1563.52 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+).

Molecular Properties

Compound Name2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)
PubChem CID153438976
Molecular FormulaC91H107B3IrN3O6
Molecular Weight1563.52 g/mol
Exact Mass1563.81
IUPAC Name2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3C3CC(c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4B4OC(C)(C)C(C)(C)O4)CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4B4OC(C)(C)C(C)(C)O4)C3)c(B3OC(C)(C)C(C)(C)O3)c2)c1.[Ir+3]
InChIInChI=1S/C91H107B3N3O6.Ir/c1-82(2,3)63-36-40-69(75(53-63)74-39-35-59(81-56-66(43-46-97-81)85(10,11)12)52-78(74)94-102-90(21,22)91(23,24)103-94)62-48-60(67-29-25-27-31-70(67)72-37-33-57(79-54-64(41-44-95-79)83(4,5)6)50-76(72)92-98-86(13,14)87(15,16)99-92)47-61(49-62)68-30-26-28-32-71(68)73-38-34-58(80-55-65(42-45-96-80)84(7,8)9)51-77(73)93-100-88(17,18)89(19,20)101-93;/h25-32,36-46,50-56,60-62H,47-49H2,1-24H3;/q-3;+3
InChIKeyMXWNAUJSUTYQPG-UHFFFAOYSA-N
XLogP20.19
TPSA94.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001563.52
LogP ≤ 520.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) with MolForge

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Related Compounds

Iridium(3+);2-[3-(3-phenylphenyl)-4-[2-[3-[2-[2-(3-phenylphenyl)-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine
CID 153319875
5-(2,6-dimethylphenyl)-7-methyl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-naphthalen-1-yl-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;tetrakis(iridium);5-naphthalen-1-yl-7-(trifluoromethyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide
CID 158650111
tris(iridium);3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;4-methyl-3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline
CID 162039923
5-[2-[3,5-Bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[3-(trifluoromethyl)phenyl]phenyl]pyridine;iridium(3+)
CID 165148221
5-[2-[3,5-Bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]pyridine;iridium(3+)
CID 165148237
5-[2-[3,5-Bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[4-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]phenyl]phenyl]pyridine;iridium(3+)
CID 165148273
5-[2-[3,5-Bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-[3-(3,3,3-trifluoropropyl)phenyl]phenyl]pyridine;iridium(3+)
CID 165148397
5-[2-[3,5-Bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)
CID 165148691
5-[2-[3,5-Bis[4,4,5,5-tetrafluoro-2-(6-phenyl-3-pyridinyl)cyclohexyl]phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)
CID 165148930
5-[2-[3,5-Bis[4,4-difluoro-2-(6-phenyl-3-pyridinyl)cyclopentyl]phenyl]phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)
CID 165149210
5-[2-[3,5-Bis[2-[6-(2,4-difluorobenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]-5-(3,3,3-trifluoropropyl)phenyl]-2-phenyl-4-(4-phenylphenyl)pyridine;iridium(3+)
CID 165149590
2-(2,4-Difluoro-3-phenylbenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluoro-3-phenylbenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]-5-[2-[6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]-1,1,2,2-tetrafluoroethyl]-4-methylpyridine;iridium(3+)
CID 168768722

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)?
The IUPAC name of 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) (CID 153438976) is 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+).
What is the SMILES notation for 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)?
The canonical SMILES for 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) is CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3C3CC(c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4B4OC(C)(C)C(C)(C)O4)CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4B4OC(C)(C)C(C)(C)O4)C3)c(B3OC(C)(C)C(C)(C)O3)c2)c1.[Ir+3].
What is the InChIKey of 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)?
The InChIKey is MXWNAUJSUTYQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H107B3N3O6.Ir/c1-82(2,3)63-36-40-69(75(53-63)74-39-35-59(81-56-66(43-46-97-81)85(10,11)12)52-78(74)94-102-90(21,22)91(23,24)103-94)62-48-60(67-29-25-27-31-70(67)72-37-33-57(79-54-64(41-44-95-79)83(4,5)6)50-76(72)92-98-86(13,14)87(15,16)99-92)47-61(49-62)68-30-26-28-32-71(68)73-38-34-58(80-55-65(42-45-96-80)84(7,8)9)51-77(73)93-100-88(17,18)89(19,20)101-93;/h25-32,36-46,50-56,60-62H,47-49H2,1-24H3;/q-3;+3.
What are the key properties of 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)?
2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) has a molecular weight of 1563.52 g/mol, XLogP of 20.19, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]-5-tert-butylphenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+) is sourced from PubChem (CID 153438976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).