1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-[1-(trideuteriomethyl)benzimidazol-2-yl]phenol

C35H27FIrN3O- — CID 171730701

IUPAC1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-[1-(trideuteriomethyl)benzimidazol-2-yl]phenol
SMILESCc1[c-]c(-c2nccc3cc(F)c4ccccc4c23)cc(C)c1.[2H]C([2H])([2H])n1c(-c2ccccc2O)nc2ccccc21.[Ir]
InChIInChI=1S/C21H15FN.C14H12N2O.Ir/c1-13-9-14(2)11-16(10-13)21-20-15(7-8-23-21)12-19(22)17-5-3-4-6-18(17)20;1-16-12-8-4-3-7-11(12)15-14(16)10-6-2-5-9-13(10)17;/h3-10,12H,1-2H3;2-9,17H,1H3;/q-1;;/i;1D3;
InChIKeyNJFDVSNOBHELLX-ICMJTWPQSA-N
MW719.85 g/mol
LogP8.55
Rot. Bonds3

About 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-[1-(trideuteriomethyl)benzimidazol-2-yl]phenol

1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-[1-(trideuteriomethyl)benzimidazol-2-yl]phenol (PubChem CID 171730701) has the molecular formula C35H27FIrN3O- and a molecular weight of 719.85 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-[1-(trideuteriomethyl)benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-[1-(trideuteriomethyl)benzimidazol-2-yl]phenol
PubChem CID171730701
Molecular FormulaC35H27FIrN3O-
Molecular Weight719.85 g/mol
Exact Mass720.20
IUPAC Name1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-[1-(trideuteriomethyl)benzimidazol-2-yl]phenol
SMILESCc1[c-]c(-c2nccc3cc(F)c4ccccc4c23)cc(C)c1.[2H]C([2H])([2H])n1c(-c2ccccc2O)nc2ccccc21.[Ir]
InChIInChI=1S/C21H15FN.C14H12N2O.Ir/c1-13-9-14(2)11-16(10-13)21-20-15(7-8-23-21)12-19(22)17-5-3-4-6-18(17)20;1-16-12-8-4-3-7-11(12)15-14(16)10-6-2-5-9-13(10)17;/h3-10,12H,1-2H3;2-9,17H,1H3;/q-1;;/i;1D3;
InChIKeyNJFDVSNOBHELLX-ICMJTWPQSA-N
XLogP8.55
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.85
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-[1-(trideuteriomethyl)benzimidazol-2-yl]phenol?
The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-[1-(trideuteriomethyl)benzimidazol-2-yl]phenol (CID 171730701) is 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-[1-(trideuteriomethyl)benzimidazol-2-yl]phenol.
What is the SMILES notation for 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-[1-(trideuteriomethyl)benzimidazol-2-yl]phenol?
The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-[1-(trideuteriomethyl)benzimidazol-2-yl]phenol is Cc1[c-]c(-c2nccc3cc(F)c4ccccc4c23)cc(C)c1.[2H]C([2H])([2H])n1c(-c2ccccc2O)nc2ccccc21.[Ir].
What is the InChIKey of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-[1-(trideuteriomethyl)benzimidazol-2-yl]phenol?
The InChIKey is NJFDVSNOBHELLX-ICMJTWPQSA-N. The full InChI is InChI=1S/C21H15FN.C14H12N2O.Ir/c1-13-9-14(2)11-16(10-13)21-20-15(7-8-23-21)12-19(22)17-5-3-4-6-18(17)20;1-16-12-8-4-3-7-11(12)15-14(16)10-6-2-5-9-13(10)17;/h3-10,12H,1-2H3;2-9,17H,1H3;/q-1;;/i;1D3;.
What are the key properties of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-[1-(trideuteriomethyl)benzimidazol-2-yl]phenol?
1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-[1-(trideuteriomethyl)benzimidazol-2-yl]phenol has a molecular weight of 719.85 g/mol, XLogP of 8.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;iridium;2-[1-(trideuteriomethyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 171730701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).