2-(7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;4-methyl-2-phenylpyridine

C36H25FIrN2O-2 — CID 164798094

IUPAC2-(7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;4-methyl-2-phenylpyridine
SMILESCc1ccnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)c(F)ccc23)c1.Cc1ccnc(-c2[c-]cccc2)c1.[Ir]
InChIInChI=1S/C24H15FNO.C12H10N.Ir/c1-15-12-13-26-21(14-15)19-9-5-8-17-18-10-11-20(25)22(24(18)27-23(17)19)16-6-3-2-4-7-16;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;/h2-8,10-14H,1H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyLBDKMDDMNUFQPN-UHFFFAOYSA-N
MW712.82 g/mol
LogP9.42
Rot. Bonds3

About 2-(7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;4-methyl-2-phenylpyridine

2-(7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;4-methyl-2-phenylpyridine (PubChem CID 164798094) has the molecular formula C36H25FIrN2O-2 and a molecular weight of 712.82 g/mol. Its IUPAC name is 2-(7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;4-methyl-2-phenylpyridine.

Molecular Properties

Compound Name2-(7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;4-methyl-2-phenylpyridine
PubChem CID164798094
Molecular FormulaC36H25FIrN2O-2
Molecular Weight712.82 g/mol
Exact Mass713.16
IUPAC Name2-(7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;4-methyl-2-phenylpyridine
SMILESCc1ccnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)c(F)ccc23)c1.Cc1ccnc(-c2[c-]cccc2)c1.[Ir]
InChIInChI=1S/C24H15FNO.C12H10N.Ir/c1-15-12-13-26-21(14-15)19-9-5-8-17-18-10-11-20(25)22(24(18)27-23(17)19)16-6-3-2-4-7-16;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;/h2-8,10-14H,1H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyLBDKMDDMNUFQPN-UHFFFAOYSA-N
XLogP9.42
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.82
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

iridium;4-methyl-2-phenylpyridine;6-(4-methyl-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile
CID 162505740
4-(2,2-dimethylpropyl)-5-methyl-2-phenylpyridine;2-(7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 164798183
2-(7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-methyl-5-(2-methylpropyl)-2-phenylpyridine
CID 164797534
[4-[3-fluoro-6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzofuran-7-id-4-yl]phenyl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164832358
iridium;4-methyl-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 156686775
2-(7-fluoro-6-naphthalen-1-yl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-phenylpyridine
CID 165386052
2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine
CID 155625049
6-[6-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;pentakis(iridium);bis(4-methyl-2-phenylpyridine);5-methyl-2-phenylpyridine;tris(6-(4-methyl-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile);bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile
CID 163527375
2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine
CID 164798098
iridium;trimethyl-[4-phenyl-6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzofuran-7-id-3-yl]germane;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164832485
2-(6-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-phenylpyridine
CID 153464747
4-(2-deuteriopropan-2-yl)-2-(6-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)germane
CID 164712552

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;4-methyl-2-phenylpyridine?
The IUPAC name of 2-(7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;4-methyl-2-phenylpyridine (CID 164798094) is 2-(7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;4-methyl-2-phenylpyridine.
What is the SMILES notation for 2-(7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;4-methyl-2-phenylpyridine?
The canonical SMILES for 2-(7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;4-methyl-2-phenylpyridine is Cc1ccnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)c(F)ccc23)c1.Cc1ccnc(-c2[c-]cccc2)c1.[Ir].
What is the InChIKey of 2-(7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;4-methyl-2-phenylpyridine?
The InChIKey is LBDKMDDMNUFQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FNO.C12H10N.Ir/c1-15-12-13-26-21(14-15)19-9-5-8-17-18-10-11-20(25)22(24(18)27-23(17)19)16-6-3-2-4-7-16;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;/h2-8,10-14H,1H3;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of 2-(7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;4-methyl-2-phenylpyridine?
2-(7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;4-methyl-2-phenylpyridine has a molecular weight of 712.82 g/mol, XLogP of 9.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;4-methyl-2-phenylpyridine is sourced from PubChem (CID 164798094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).