4-[8,8,9,9,10,10-hexamethyl-4-(trideuteriomethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

C58H52IrN2O-2 — CID 171731144

IUPAC4-[8,8,9,9,10,10-hexamethyl-4-(trideuteriomethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)cc1-c1cc2c(cc1C([2H])([2H])[2H])-c1ccccc1C(C)(C)C(C)(C)C2(C)C.[Ir]
InChIInChI=1S/C46H42NO.C12H10N.Ir/c1-28-23-38-32-17-12-13-20-39(32)44(3,4)46(7,8)45(5,6)40(38)25-36(28)37-26-41(47-27-29(37)2)35-19-14-18-34-33-22-21-31(24-42(33)48-43(34)35)30-15-10-9-11-16-30;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h9-18,20-27H,1-8H3;2-5,7-9H,1H3;/q2*-1;/i1D3,2D3;1D3;
InChIKeyRJQRKEMBLKYUAS-ZMJULBLGSA-N
MW994.34 g/mol
LogP15.52
Rot. Bonds7

About 4-[8,8,9,9,10,10-hexamethyl-4-(trideuteriomethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

4-[8,8,9,9,10,10-hexamethyl-4-(trideuteriomethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 171731144) has the molecular formula C58H52IrN2O-2 and a molecular weight of 994.34 g/mol. Its IUPAC name is 4-[8,8,9,9,10,10-hexamethyl-4-(trideuteriomethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name4-[8,8,9,9,10,10-hexamethyl-4-(trideuteriomethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
PubChem CID171731144
Molecular FormulaC58H52IrN2O-2
Molecular Weight994.34 g/mol
Exact Mass994.43
IUPAC Name4-[8,8,9,9,10,10-hexamethyl-4-(trideuteriomethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)cc1-c1cc2c(cc1C([2H])([2H])[2H])-c1ccccc1C(C)(C)C(C)(C)C2(C)C.[Ir]
InChIInChI=1S/C46H42NO.C12H10N.Ir/c1-28-23-38-32-17-12-13-20-39(32)44(3,4)46(7,8)45(5,6)40(38)25-36(28)37-26-41(47-27-29(37)2)35-19-14-18-34-33-22-21-31(24-42(33)48-43(34)35)30-15-10-9-11-16-30;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h9-18,20-27H,1-8H3;2-5,7-9H,1H3;/q2*-1;/i1D3,2D3;1D3;
InChIKeyRJQRKEMBLKYUAS-ZMJULBLGSA-N
XLogP15.52
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.34
LogP ≤ 515.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[8,8,9,9,10,10-hexamethyl-4-(trideuteriomethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine with MolForge

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Related Compounds

iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 171730776
4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 168843125
2-(3H-dibenzofuran-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 156621854
6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 169301666
2,4-bis[4-phenyl-2,6-di(propan-2-yl)phenyl]-6-(6-pyridin-2-yl-7H-dibenzofuran-7-id-3-yl)-1,3,5-triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 169301807
4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 162452702
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 166503227
2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 162708497
[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(trideuteriomethyl)pyridine
CID 166576810
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine
CID 166502963
bis(iridium);2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;bis(5-methyl-2-phenylpyridine);2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 163719689
iridium;3-(7-phenyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166575511

Frequently Asked Questions

What is the IUPAC name of 4-[8,8,9,9,10,10-hexamethyl-4-(trideuteriomethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
The IUPAC name of 4-[8,8,9,9,10,10-hexamethyl-4-(trideuteriomethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (CID 171731144) is 4-[8,8,9,9,10,10-hexamethyl-4-(trideuteriomethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 4-[8,8,9,9,10,10-hexamethyl-4-(trideuteriomethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 4-[8,8,9,9,10,10-hexamethyl-4-(trideuteriomethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)cc1-c1cc2c(cc1C([2H])([2H])[2H])-c1ccccc1C(C)(C)C(C)(C)C2(C)C.[Ir].
What is the InChIKey of 4-[8,8,9,9,10,10-hexamethyl-4-(trideuteriomethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
The InChIKey is RJQRKEMBLKYUAS-ZMJULBLGSA-N. The full InChI is InChI=1S/C46H42NO.C12H10N.Ir/c1-28-23-38-32-17-12-13-20-39(32)44(3,4)46(7,8)45(5,6)40(38)25-36(28)37-26-41(47-27-29(37)2)35-19-14-18-34-33-22-21-31(24-42(33)48-43(34)35)30-15-10-9-11-16-30;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h9-18,20-27H,1-8H3;2-5,7-9H,1H3;/q2*-1;/i1D3,2D3;1D3;.
What are the key properties of 4-[8,8,9,9,10,10-hexamethyl-4-(trideuteriomethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
4-[8,8,9,9,10,10-hexamethyl-4-(trideuteriomethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 994.34 g/mol, XLogP of 15.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8,8,9,9,10,10-hexamethyl-4-(trideuteriomethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 171731144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).