iridium(3+);2,4,6-tris[2-[2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-4-yl]ethyl]pyridine

C92H92IrN7 — CID 58059147

IUPACiridium(3+);2,4,6-tris[2-[2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-4-yl]ethyl]pyridine
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1cc(CCc2cc(CCc3cn(-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c(-c4[c-]cccc4)n3)nc(CCc3cn(-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c(-c4[c-]cccc4)n3)c2)nc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C92H92N7.Ir/c1-60(2)81-51-73(67-31-19-13-20-32-67)52-82(61(3)4)87(81)97-57-78(94-90(97)70-37-25-16-26-38-70)44-43-66-49-76(45-47-79-58-98(91(95-79)71-39-27-17-28-40-71)88-83(62(5)6)53-74(54-84(88)63(7)8)68-33-21-14-22-34-68)93-77(50-66)46-48-80-59-99(92(96-80)72-41-29-18-30-42-72)89-85(64(9)10)55-75(56-86(89)65(11)12)69-35-23-15-24-36-69;/h13-37,39,41,49-65H,43-48H2,1-12H3;/q-3;+3
InChIKeyGKKGGRKCYZKTJS-UHFFFAOYSA-N
MW1488.01 g/mol
LogP23.13
Rot. Bonds24

About iridium(3+);2,4,6-tris[2-[2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-4-yl]ethyl]pyridine

iridium(3+);2,4,6-tris[2-[2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-4-yl]ethyl]pyridine (PubChem CID 58059147) has the molecular formula C92H92IrN7 and a molecular weight of 1488.01 g/mol. Its IUPAC name is iridium(3+);2,4,6-tris[2-[2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-4-yl]ethyl]pyridine.

Molecular Properties

Compound Nameiridium(3+);2,4,6-tris[2-[2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-4-yl]ethyl]pyridine
PubChem CID58059147
Molecular FormulaC92H92IrN7
Molecular Weight1488.01 g/mol
Exact Mass1487.70
IUPAC Nameiridium(3+);2,4,6-tris[2-[2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-4-yl]ethyl]pyridine
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1cc(CCc2cc(CCc3cn(-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c(-c4[c-]cccc4)n3)nc(CCc3cn(-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c(-c4[c-]cccc4)n3)c2)nc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C92H92N7.Ir/c1-60(2)81-51-73(67-31-19-13-20-32-67)52-82(61(3)4)87(81)97-57-78(94-90(97)70-37-25-16-26-38-70)44-43-66-49-76(45-47-79-58-98(91(95-79)71-39-27-17-28-40-71)88-83(62(5)6)53-74(54-84(88)63(7)8)68-33-21-14-22-34-68)93-77(50-66)46-48-80-59-99(92(96-80)72-41-29-18-30-42-72)89-85(64(9)10)55-75(56-86(89)65(11)12)69-35-23-15-24-36-69;/h13-37,39,41,49-65H,43-48H2,1-12H3;/q-3;+3
InChIKeyGKKGGRKCYZKTJS-UHFFFAOYSA-N
XLogP23.13
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001488.01
LogP ≤ 523.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iridium(3+);2,4,6-tris[2-[2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-4-yl]ethyl]pyridine?
The IUPAC name of iridium(3+);2,4,6-tris[2-[2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-4-yl]ethyl]pyridine (CID 58059147) is iridium(3+);2,4,6-tris[2-[2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-4-yl]ethyl]pyridine.
What is the SMILES notation for iridium(3+);2,4,6-tris[2-[2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-4-yl]ethyl]pyridine?
The canonical SMILES for iridium(3+);2,4,6-tris[2-[2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-4-yl]ethyl]pyridine is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1cc(CCc2cc(CCc3cn(-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c(-c4[c-]cccc4)n3)nc(CCc3cn(-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c(-c4[c-]cccc4)n3)c2)nc1-c1[c-]cccc1.[Ir+3].
What is the InChIKey of iridium(3+);2,4,6-tris[2-[2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-4-yl]ethyl]pyridine?
The InChIKey is GKKGGRKCYZKTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H92N7.Ir/c1-60(2)81-51-73(67-31-19-13-20-32-67)52-82(61(3)4)87(81)97-57-78(94-90(97)70-37-25-16-26-38-70)44-43-66-49-76(45-47-79-58-98(91(95-79)71-39-27-17-28-40-71)88-83(62(5)6)53-74(54-84(88)63(7)8)68-33-21-14-22-34-68)93-77(50-66)46-48-80-59-99(92(96-80)72-41-29-18-30-42-72)89-85(64(9)10)55-75(56-86(89)65(11)12)69-35-23-15-24-36-69;/h13-37,39,41,49-65H,43-48H2,1-12H3;/q-3;+3.
What are the key properties of iridium(3+);2,4,6-tris[2-[2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-4-yl]ethyl]pyridine?
iridium(3+);2,4,6-tris[2-[2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-4-yl]ethyl]pyridine has a molecular weight of 1488.01 g/mol, XLogP of 23.13, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);2,4,6-tris[2-[2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-4-yl]ethyl]pyridine is sourced from PubChem (CID 58059147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).