iridium(3+);2-phenyl-5-[2-[3-[4-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-4-(trideuteriomethyl)pyridine

C77H50IrN3O — CID 153457902

IUPACiridium(3+);2-phenyl-5-[2-[3-[4-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-4-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cc(-c2[c-]cccc2)ncc1-c1ccccc1-c1cc(-c2ccccc2-c2cnc(-c3[c-]cccc3)cc2C([2H])([2H])[2H])cc(-c2ccc3c(oc4ccccc43)c2-c2ccc(-c3[c-]ccc(-c4ccc(-c5ccccc5)cc4)c3)nc2)c1.[Ir+3]
InChIInChI=1S/C77H50N3O.Ir/c1-50-41-73(55-21-8-4-9-22-55)79-48-70(50)66-29-14-12-27-63(66)60-44-61(64-28-13-15-30-67(64)71-49-80-74(42-51(71)2)56-23-10-5-11-24-56)46-62(45-60)65-38-39-69-68-31-16-17-32-75(68)81-77(69)76(65)59-37-40-72(78-47-59)58-26-18-25-57(43-58)54-35-33-53(34-36-54)52-19-6-3-7-20-52;/h3-21,23,25,27-49H,1-2H3;/q-3;+3/i1D3,2D3;
InChIKeyNPESPYCRYJWFBU-TXHXQZCNSA-N
MW1231.52 g/mol
LogP20.12
Rot. Bonds13

About iridium(3+);2-phenyl-5-[2-[3-[4-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-4-(trideuteriomethyl)pyridine

iridium(3+);2-phenyl-5-[2-[3-[4-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-4-(trideuteriomethyl)pyridine (PubChem CID 153457902) has the molecular formula C77H50IrN3O and a molecular weight of 1231.52 g/mol. Its IUPAC name is iridium(3+);2-phenyl-5-[2-[3-[4-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-4-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Nameiridium(3+);2-phenyl-5-[2-[3-[4-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-4-(trideuteriomethyl)pyridine
PubChem CID153457902
Molecular FormulaC77H50IrN3O
Molecular Weight1231.52 g/mol
Exact Mass1231.40
IUPAC Nameiridium(3+);2-phenyl-5-[2-[3-[4-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-4-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cc(-c2[c-]cccc2)ncc1-c1ccccc1-c1cc(-c2ccccc2-c2cnc(-c3[c-]cccc3)cc2C([2H])([2H])[2H])cc(-c2ccc3c(oc4ccccc43)c2-c2ccc(-c3[c-]ccc(-c4ccc(-c5ccccc5)cc4)c3)nc2)c1.[Ir+3]
InChIInChI=1S/C77H50N3O.Ir/c1-50-41-73(55-21-8-4-9-22-55)79-48-70(50)66-29-14-12-27-63(66)60-44-61(64-28-13-15-30-67(64)71-49-80-74(42-51(71)2)56-23-10-5-11-24-56)46-62(45-60)65-38-39-69-68-31-16-17-32-75(68)81-77(69)76(65)59-37-40-72(78-47-59)58-26-18-25-57(43-58)54-35-33-53(34-36-54)52-19-6-3-7-20-52;/h3-21,23,25,27-49H,1-2H3;/q-3;+3/i1D3,2D3;
InChIKeyNPESPYCRYJWFBU-TXHXQZCNSA-N
XLogP20.12
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001231.52
LogP ≤ 520.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze iridium(3+);2-phenyl-5-[2-[3-[4-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-4-(trideuteriomethyl)pyridine with MolForge

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Related Compounds

5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-methyl-2-[3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
CID 153457886
iridium(3+);2-phenyl-5-[2-[3-[4-[4-[4-(4-phenylphenyl)-2-pyridinyl]benzene-5-id-1-yl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine
CID 165148678
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-(4-dibenzofuran-3-ylphenyl)-2-phenylpyridine;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-dibenzofuran-3-yl-2-phenylpyridine;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenyl-4-[3-(4-phenylphenyl)phenyl]pyridine;tris(iridium(3+))
CID 159641565
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenyl-4-[3-(4-phenylphenyl)phenyl]pyridine;iridium(3+)
CID 153458738
5-dibenzofuran-4-yl-4-ethyl-2-phenylpyridine;5-dibenzofuran-4-yl-4-methyl-2-phenylpyridine;5-dibenzofuran-4-yl-2-phenyl-4-(trideuteriomethyl)pyridine;tris(iridium);4-methyl-2-phenylpyridine;bis(2-phenylpyridine)
CID 158477004
2-[3-(4-dibenzofuran-4-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium;2-methyl-6-phenylpyridine
CID 153423461
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 171730776
iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine
CID 164939579
5-[2-[3,5-bis[2-(1-phenylpyrazol-4-yl)phenyl]phenyl]phenyl]-2-[3-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-6-id-1-yl]pyridine;5-[2-[3,5-bis[2-[1-phenyl-5-(trideuteriomethyl)pyrazol-4-yl]phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;5-[2-[3,5-bis[2-[1-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyrazol-4-yl]phenyl]phenyl]phenyl]-2-[3-(4-phenylnaphthalen-1-yl)benzene-6-id-1-yl]pyridine;tris(iridium(3+))
CID 157393787
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-4-fluorophenyl]-2-(3H-dibenzofuran-3-id-4-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)
CID 176729019
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500289

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-phenyl-5-[2-[3-[4-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-4-(trideuteriomethyl)pyridine?
The IUPAC name of iridium(3+);2-phenyl-5-[2-[3-[4-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-4-(trideuteriomethyl)pyridine (CID 153457902) is iridium(3+);2-phenyl-5-[2-[3-[4-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-4-(trideuteriomethyl)pyridine.
What is the SMILES notation for iridium(3+);2-phenyl-5-[2-[3-[4-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-4-(trideuteriomethyl)pyridine?
The canonical SMILES for iridium(3+);2-phenyl-5-[2-[3-[4-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-4-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cc(-c2[c-]cccc2)ncc1-c1ccccc1-c1cc(-c2ccccc2-c2cnc(-c3[c-]cccc3)cc2C([2H])([2H])[2H])cc(-c2ccc3c(oc4ccccc43)c2-c2ccc(-c3[c-]ccc(-c4ccc(-c5ccccc5)cc4)c3)nc2)c1.[Ir+3].
What is the InChIKey of iridium(3+);2-phenyl-5-[2-[3-[4-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-4-(trideuteriomethyl)pyridine?
The InChIKey is NPESPYCRYJWFBU-TXHXQZCNSA-N. The full InChI is InChI=1S/C77H50N3O.Ir/c1-50-41-73(55-21-8-4-9-22-55)79-48-70(50)66-29-14-12-27-63(66)60-44-61(64-28-13-15-30-67(64)71-49-80-74(42-51(71)2)56-23-10-5-11-24-56)46-62(45-60)65-38-39-69-68-31-16-17-32-75(68)81-77(69)76(65)59-37-40-72(78-47-59)58-26-18-25-57(43-58)54-35-33-53(34-36-54)52-19-6-3-7-20-52;/h3-21,23,25,27-49H,1-2H3;/q-3;+3/i1D3,2D3;.
What are the key properties of iridium(3+);2-phenyl-5-[2-[3-[4-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-4-(trideuteriomethyl)pyridine?
iridium(3+);2-phenyl-5-[2-[3-[4-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-4-(trideuteriomethyl)pyridine has a molecular weight of 1231.52 g/mol, XLogP of 20.12, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);2-phenyl-5-[2-[3-[4-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-4-(trideuteriomethyl)pyridine is sourced from PubChem (CID 153457902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).