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

C95H66F6IrN3 — CID 153319875

IUPACiridium(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
SMILESCC(C)(c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C(F)(F)F)ccn5)cc4-c4cccc(-c5ccccc5)c4)c3)c(-c3cccc(-c4ccccc4)c3)c2)nc1)C(F)(F)F.[Ir+3]
InChIInChI=1S/C95H66F6N3.Ir/c1-92(2,94(96,97)98)75-49-51-103-91(60-75)71-43-47-85(88(59-71)68-33-23-31-66(53-68)63-26-10-6-11-27-63)82-39-19-16-36-79(82)74-55-72(77-34-14-17-37-80(77)83-45-41-69(89-40-20-21-50-102-89)57-86(83)64-28-12-7-13-29-64)54-73(56-74)78-35-15-18-38-81(78)84-46-42-70(90-48-44-76(61-104-90)93(3,4)95(99,100)101)58-87(84)67-32-22-30-65(52-67)62-24-8-5-9-25-62;/h5-40,44-61H,1-4H3;/q-3;+3
InChIKeyDLKXWISJGUZUQK-UHFFFAOYSA-N
MW1555.80 g/mol
LogP26.29
Rot. Bonds16

About 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

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 (PubChem CID 153319875) has the molecular formula C95H66F6IrN3 and a molecular weight of 1555.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameiridium(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
PubChem CID153319875
Molecular FormulaC95H66F6IrN3
Molecular Weight1555.80 g/mol
Exact Mass1555.48
IUPAC Nameiridium(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
SMILESCC(C)(c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C(F)(F)F)ccn5)cc4-c4cccc(-c5ccccc5)c4)c3)c(-c3cccc(-c4ccccc4)c3)c2)nc1)C(F)(F)F.[Ir+3]
InChIInChI=1S/C95H66F6N3.Ir/c1-92(2,94(96,97)98)75-49-51-103-91(60-75)71-43-47-85(88(59-71)68-33-23-31-66(53-68)63-26-10-6-11-27-63)82-39-19-16-36-79(82)74-55-72(77-34-14-17-37-80(77)83-45-41-69(89-40-20-21-50-102-89)57-86(83)64-28-12-7-13-29-64)54-73(56-74)78-35-15-18-38-81(78)84-46-42-70(90-48-44-76(61-104-90)93(3,4)95(99,100)101)58-87(84)67-32-22-30-65(52-67)62-24-8-5-9-25-62;/h5-40,44-61H,1-4H3;/q-3;+3
InChIKeyDLKXWISJGUZUQK-UHFFFAOYSA-N
XLogP26.29
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001555.80
LogP ≤ 526.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(2-(4-methyl-5-phenyl-2-pyridinyl-kappaN)phenyl-kappaC)bis(2-(2-pyridinyl-kappaN)phenyl-kappaC) Iridium
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1,1'-Bis((5-(2,6-bis(trifluoromethyl)phenyl)pyridin-2-yl)methyl)-2,2'-bipyrrolidine
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4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 170518286
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-pyridin-2-ylpyridine
CID 170518302
[Ir(dF[CF3]ppy)2(dtbbpy)]PF6
CID 60160592
bis(dimethylamido)(3,3'-bis(3,5-bis(trifluoromethylphenyl))-5,5-dimethyldipyrrolylmethane)titanium(IV)
CID 129316385
Manganese(2+);tris(2-pyridin-2-ylpyridine);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
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CID 139137964
CID 139137964
Tetrakis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);hexane;methanolate;bis(rhodium(3+));bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 139141108
6,6'-(4'',6'-Di-tert-butyl-[1,1':3',1'':3'',1'''-quaterphenyl]-4',6''-diyl)bis(3-fluoropyridine)
CID 155908893
2-(4,4'-Di-tert-butyl-2'-(5-(trifluoromethyl)pyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908906
6,6'-(4,4'-Di-tert-butyl-[1,1'-biphenyl]-2,2'-diyl)bis(3-(trifluoromethyl)pyridine)
CID 155908913

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C(F)(F)F)ccn5)cc4-c4cccc(-c5ccccc5)c4)c3)c(-c3cccc(-c4ccccc4)c3)c2)nc1)C(F)(F)F.[Ir+3].
What is the InChIKey of 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?
The InChIKey is DLKXWISJGUZUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H66F6N3.Ir/c1-92(2,94(96,97)98)75-49-51-103-91(60-75)71-43-47-85(88(59-71)68-33-23-31-66(53-68)63-26-10-6-11-27-63)82-39-19-16-36-79(82)74-55-72(77-34-14-17-37-80(77)83-45-41-69(89-40-20-21-50-102-89)57-86(83)64-28-12-7-13-29-64)54-73(56-74)78-35-15-18-38-81(78)84-46-42-70(90-48-44-76(61-104-90)93(3,4)95(99,100)101)58-87(84)67-32-22-30-65(52-67)62-24-8-5-9-25-62;/h5-40,44-61H,1-4H3;/q-3;+3.
What are the key properties of 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?
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 has a molecular weight of 1555.80 g/mol, XLogP of 26.29, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153319875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).