iridium(3+);1-(2-phenylphenyl)-2-[5-[2-[3-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,3-dihydropyrazol-2-ium-3-id-5-yl]ethyl]-5-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,4-dihydropyrazol-2-ium-4-id-5-yl]ethyl]phenyl]ethyl]-1,3-dihydropyrazol-2-ium-3-id-2-yl]imidazole

C66H54IrN12+3 — CID 58058956

IUPACiridium(3+);1-(2-phenylphenyl)-2-[5-[2-[3-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,3-dihydropyrazol-2-ium-3-id-5-yl]ethyl]-5-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,4-dihydropyrazol-2-ium-4-id-5-yl]ethyl]phenyl]ethyl]-1,3-dihydropyrazol-2-ium-3-id-2-yl]imidazole
SMILES[Ir+3].[c-]1c[n+](-c2nccn2-c2ccccc2-c2ccccc2)[nH]c1CCc1cc(CCc2c[c-][n+](-c3nccn3-c3ccccc3-c3ccccc3)[nH]2)cc(CCc2c[c-][n+](-c3nccn3-c3ccccc3-c3ccccc3)[nH]2)c1
InChIInChI=1S/C66H53N12.Ir/c1-4-16-52(17-5-1)58-22-10-13-25-61(58)73-43-37-67-64(73)76-40-34-55(70-76)31-28-49-46-50(29-32-56-35-41-77(71-56)65-68-38-44-74(65)62-26-14-11-23-59(62)53-18-6-2-7-19-53)48-51(47-49)30-33-57-36-42-78(72-57)66-69-39-45-75(66)63-27-15-12-24-60(63)54-20-8-3-9-21-54;/h1-27,34-35,37-39,42-48H,28-33H2,(H2,67,68,70,71);/q-1;+3/p+1
InChIKeyHWMXHRFOYBXBLA-UHFFFAOYSA-O
MW1207.46 g/mol
LogP10.81
Rot. Bonds18

About iridium(3+);1-(2-phenylphenyl)-2-[5-[2-[3-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,3-dihydropyrazol-2-ium-3-id-5-yl]ethyl]-5-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,4-dihydropyrazol-2-ium-4-id-5-yl]ethyl]phenyl]ethyl]-1,3-dihydropyrazol-2-ium-3-id-2-yl]imidazole

iridium(3+);1-(2-phenylphenyl)-2-[5-[2-[3-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,3-dihydropyrazol-2-ium-3-id-5-yl]ethyl]-5-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,4-dihydropyrazol-2-ium-4-id-5-yl]ethyl]phenyl]ethyl]-1,3-dihydropyrazol-2-ium-3-id-2-yl]imidazole (PubChem CID 58058956) has the molecular formula C66H54IrN12+3 and a molecular weight of 1207.46 g/mol. Its IUPAC name is iridium(3+);1-(2-phenylphenyl)-2-[5-[2-[3-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,3-dihydropyrazol-2-ium-3-id-5-yl]ethyl]-5-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,4-dihydropyrazol-2-ium-4-id-5-yl]ethyl]phenyl]ethyl]-1,3-dihydropyrazol-2-ium-3-id-2-yl]imidazole.

Molecular Properties

Compound Nameiridium(3+);1-(2-phenylphenyl)-2-[5-[2-[3-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,3-dihydropyrazol-2-ium-3-id-5-yl]ethyl]-5-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,4-dihydropyrazol-2-ium-4-id-5-yl]ethyl]phenyl]ethyl]-1,3-dihydropyrazol-2-ium-3-id-2-yl]imidazole
PubChem CID58058956
Molecular FormulaC66H54IrN12+3
Molecular Weight1207.46 g/mol
Exact Mass1207.42
IUPAC Nameiridium(3+);1-(2-phenylphenyl)-2-[5-[2-[3-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,3-dihydropyrazol-2-ium-3-id-5-yl]ethyl]-5-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,4-dihydropyrazol-2-ium-4-id-5-yl]ethyl]phenyl]ethyl]-1,3-dihydropyrazol-2-ium-3-id-2-yl]imidazole
SMILES[Ir+3].[c-]1c[n+](-c2nccn2-c2ccccc2-c2ccccc2)[nH]c1CCc1cc(CCc2c[c-][n+](-c3nccn3-c3ccccc3-c3ccccc3)[nH]2)cc(CCc2c[c-][n+](-c3nccn3-c3ccccc3-c3ccccc3)[nH]2)c1
InChIInChI=1S/C66H53N12.Ir/c1-4-16-52(17-5-1)58-22-10-13-25-61(58)73-43-37-67-64(73)76-40-34-55(70-76)31-28-49-46-50(29-32-56-35-41-77(71-56)65-68-38-44-74(65)62-26-14-11-23-59(62)53-18-6-2-7-19-53)48-51(47-49)30-33-57-36-42-78(72-57)66-69-39-45-75(66)63-27-15-12-24-60(63)54-20-8-3-9-21-54;/h1-27,34-35,37-39,42-48H,28-33H2,(H2,67,68,70,71);/q-1;+3/p+1
InChIKeyHWMXHRFOYBXBLA-UHFFFAOYSA-O
XLogP10.81
TPSA112.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001207.46
LogP ≤ 510.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze iridium(3+);1-(2-phenylphenyl)-2-[5-[2-[3-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,3-dihydropyrazol-2-ium-3-id-5-yl]ethyl]-5-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,4-dihydropyrazol-2-ium-4-id-5-yl]ethyl]phenyl]ethyl]-1,3-dihydropyrazol-2-ium-3-id-2-yl]imidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of iridium(3+);1-(2-phenylphenyl)-2-[5-[2-[3-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,3-dihydropyrazol-2-ium-3-id-5-yl]ethyl]-5-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,4-dihydropyrazol-2-ium-4-id-5-yl]ethyl]phenyl]ethyl]-1,3-dihydropyrazol-2-ium-3-id-2-yl]imidazole?
The IUPAC name of iridium(3+);1-(2-phenylphenyl)-2-[5-[2-[3-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,3-dihydropyrazol-2-ium-3-id-5-yl]ethyl]-5-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,4-dihydropyrazol-2-ium-4-id-5-yl]ethyl]phenyl]ethyl]-1,3-dihydropyrazol-2-ium-3-id-2-yl]imidazole (CID 58058956) is iridium(3+);1-(2-phenylphenyl)-2-[5-[2-[3-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,3-dihydropyrazol-2-ium-3-id-5-yl]ethyl]-5-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,4-dihydropyrazol-2-ium-4-id-5-yl]ethyl]phenyl]ethyl]-1,3-dihydropyrazol-2-ium-3-id-2-yl]imidazole.
What is the SMILES notation for iridium(3+);1-(2-phenylphenyl)-2-[5-[2-[3-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,3-dihydropyrazol-2-ium-3-id-5-yl]ethyl]-5-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,4-dihydropyrazol-2-ium-4-id-5-yl]ethyl]phenyl]ethyl]-1,3-dihydropyrazol-2-ium-3-id-2-yl]imidazole?
The canonical SMILES for iridium(3+);1-(2-phenylphenyl)-2-[5-[2-[3-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,3-dihydropyrazol-2-ium-3-id-5-yl]ethyl]-5-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,4-dihydropyrazol-2-ium-4-id-5-yl]ethyl]phenyl]ethyl]-1,3-dihydropyrazol-2-ium-3-id-2-yl]imidazole is [Ir+3].[c-]1c[n+](-c2nccn2-c2ccccc2-c2ccccc2)[nH]c1CCc1cc(CCc2c[c-][n+](-c3nccn3-c3ccccc3-c3ccccc3)[nH]2)cc(CCc2c[c-][n+](-c3nccn3-c3ccccc3-c3ccccc3)[nH]2)c1.
What is the InChIKey of iridium(3+);1-(2-phenylphenyl)-2-[5-[2-[3-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,3-dihydropyrazol-2-ium-3-id-5-yl]ethyl]-5-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,4-dihydropyrazol-2-ium-4-id-5-yl]ethyl]phenyl]ethyl]-1,3-dihydropyrazol-2-ium-3-id-2-yl]imidazole?
The InChIKey is HWMXHRFOYBXBLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C66H53N12.Ir/c1-4-16-52(17-5-1)58-22-10-13-25-61(58)73-43-37-67-64(73)76-40-34-55(70-76)31-28-49-46-50(29-32-56-35-41-77(71-56)65-68-38-44-74(65)62-26-14-11-23-59(62)53-18-6-2-7-19-53)48-51(47-49)30-33-57-36-42-78(72-57)66-69-39-45-75(66)63-27-15-12-24-60(63)54-20-8-3-9-21-54;/h1-27,34-35,37-39,42-48H,28-33H2,(H2,67,68,70,71);/q-1;+3/p+1.
What are the key properties of iridium(3+);1-(2-phenylphenyl)-2-[5-[2-[3-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,3-dihydropyrazol-2-ium-3-id-5-yl]ethyl]-5-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,4-dihydropyrazol-2-ium-4-id-5-yl]ethyl]phenyl]ethyl]-1,3-dihydropyrazol-2-ium-3-id-2-yl]imidazole?
iridium(3+);1-(2-phenylphenyl)-2-[5-[2-[3-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,3-dihydropyrazol-2-ium-3-id-5-yl]ethyl]-5-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,4-dihydropyrazol-2-ium-4-id-5-yl]ethyl]phenyl]ethyl]-1,3-dihydropyrazol-2-ium-3-id-2-yl]imidazole has a molecular weight of 1207.46 g/mol, XLogP of 10.81, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);1-(2-phenylphenyl)-2-[5-[2-[3-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,3-dihydropyrazol-2-ium-3-id-5-yl]ethyl]-5-[2-[2-[1-(2-phenylphenyl)imidazol-2-yl]-1,4-dihydropyrazol-2-ium-4-id-5-yl]ethyl]phenyl]ethyl]-1,3-dihydropyrazol-2-ium-3-id-2-yl]imidazole is sourced from PubChem (CID 58058956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).