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

C104H109B3IrN3O6 — CID 153438895

IUPAC2-[4-[2-[3,5-bis[4-tert-butyl-2-[4-(4-methyl-5-phenyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+)
SMILESCc1cc(-c2[c-]cc(-c3ccccc3C3CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5cc(C)c(-c6ccccc6)cn5)cc4B4OC(C)(C)C(C)(C)O4)CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5cc(C)c(-c6ccccc6)cn5)cc4B4OC(C)(C)C(C)(C)O4)C3)c(B3OC(C)(C)C(C)(C)O3)c2)ncc1-c1ccccc1.[Ir+3]
InChIInChI=1S/C104H109B3N3O6.Ir/c1-65-51-94(108-62-88(65)68-33-25-22-26-34-68)71-41-46-83(91(57-71)105-111-99(10,11)100(12,13)112-105)82-40-32-31-39-79(82)74-54-75(80-49-44-77(97(4,5)6)60-86(80)84-47-42-72(58-92(84)106-113-101(14,15)102(16,17)114-106)95-52-66(2)89(63-109-95)69-35-27-23-28-36-69)56-76(55-74)81-50-45-78(98(7,8)9)61-87(81)85-48-43-73(59-93(85)107-115-103(18,19)104(20,21)116-107)96-53-67(3)90(64-110-96)70-37-29-24-30-38-70;/h22-40,44-53,57-64,74-76H,54-56H2,1-21H3;/q-3;+3
InChIKeyLDZOSIDUHMIRRE-UHFFFAOYSA-N
MW1721.68 g/mol
LogP23.53
Rot. Bonds15

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

2-[4-[2-[3,5-bis[4-tert-butyl-2-[4-(4-methyl-5-phenyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+) (PubChem CID 153438895) has the molecular formula C104H109B3IrN3O6 and a molecular weight of 1721.68 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[4-tert-butyl-2-[4-(4-methyl-5-phenyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+).

Molecular Properties

Compound Name2-[4-[2-[3,5-bis[4-tert-butyl-2-[4-(4-methyl-5-phenyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+)
PubChem CID153438895
Molecular FormulaC104H109B3IrN3O6
Molecular Weight1721.68 g/mol
Exact Mass1721.82
IUPAC Name2-[4-[2-[3,5-bis[4-tert-butyl-2-[4-(4-methyl-5-phenyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+)
SMILESCc1cc(-c2[c-]cc(-c3ccccc3C3CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5cc(C)c(-c6ccccc6)cn5)cc4B4OC(C)(C)C(C)(C)O4)CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5cc(C)c(-c6ccccc6)cn5)cc4B4OC(C)(C)C(C)(C)O4)C3)c(B3OC(C)(C)C(C)(C)O3)c2)ncc1-c1ccccc1.[Ir+3]
InChIInChI=1S/C104H109B3N3O6.Ir/c1-65-51-94(108-62-88(65)68-33-25-22-26-34-68)71-41-46-83(91(57-71)105-111-99(10,11)100(12,13)112-105)82-40-32-31-39-79(82)74-54-75(80-49-44-77(97(4,5)6)60-86(80)84-47-42-72(58-92(84)106-113-101(14,15)102(16,17)114-106)95-52-66(2)89(63-109-95)69-35-27-23-28-36-69)56-76(55-74)81-50-45-78(98(7,8)9)61-87(81)85-48-43-73(59-93(85)107-115-103(18,19)104(20,21)116-107)96-53-67(3)90(64-110-96)70-37-29-24-30-38-70;/h22-40,44-53,57-64,74-76H,54-56H2,1-21H3;/q-3;+3
InChIKeyLDZOSIDUHMIRRE-UHFFFAOYSA-N
XLogP23.53
TPSA94.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001721.68
LogP ≤ 523.53
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[4-tert-butyl-2-[4-(4-methyl-5-phenyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-methyl-5-phenylpyridine;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-difluoro-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-1,1,2,2-tetrafluoroethyl]phenyl]phenyl]-2-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)
CID 166565465
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[4-tert-butyl-2-[4-(4-methyl-5-phenyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+)?
The IUPAC name of 2-[4-[2-[3,5-bis[4-tert-butyl-2-[4-(4-methyl-5-phenyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+) (CID 153438895) is 2-[4-[2-[3,5-bis[4-tert-butyl-2-[4-(4-methyl-5-phenyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+).
What is the SMILES notation for 2-[4-[2-[3,5-bis[4-tert-butyl-2-[4-(4-methyl-5-phenyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+)?
The canonical SMILES for 2-[4-[2-[3,5-bis[4-tert-butyl-2-[4-(4-methyl-5-phenyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+) is Cc1cc(-c2[c-]cc(-c3ccccc3C3CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5cc(C)c(-c6ccccc6)cn5)cc4B4OC(C)(C)C(C)(C)O4)CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5cc(C)c(-c6ccccc6)cn5)cc4B4OC(C)(C)C(C)(C)O4)C3)c(B3OC(C)(C)C(C)(C)O3)c2)ncc1-c1ccccc1.[Ir+3].
What is the InChIKey of 2-[4-[2-[3,5-bis[4-tert-butyl-2-[4-(4-methyl-5-phenyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+)?
The InChIKey is LDZOSIDUHMIRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H109B3N3O6.Ir/c1-65-51-94(108-62-88(65)68-33-25-22-26-34-68)71-41-46-83(91(57-71)105-111-99(10,11)100(12,13)112-105)82-40-32-31-39-79(82)74-54-75(80-49-44-77(97(4,5)6)60-86(80)84-47-42-72(58-92(84)106-113-101(14,15)102(16,17)114-106)95-52-66(2)89(63-109-95)69-35-27-23-28-36-69)56-76(55-74)81-50-45-78(98(7,8)9)61-87(81)85-48-43-73(59-93(85)107-115-103(18,19)104(20,21)116-107)96-53-67(3)90(64-110-96)70-37-29-24-30-38-70;/h22-40,44-53,57-64,74-76H,54-56H2,1-21H3;/q-3;+3.
What are the key properties of 2-[4-[2-[3,5-bis[4-tert-butyl-2-[4-(4-methyl-5-phenyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+)?
2-[4-[2-[3,5-bis[4-tert-butyl-2-[4-(4-methyl-5-phenyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+) has a molecular weight of 1721.68 g/mol, XLogP of 23.53, 15 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[4-tert-butyl-2-[4-(4-methyl-5-phenyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-4-methyl-5-phenylpyridine;iridium(3+) is sourced from PubChem (CID 153438895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).