4-(2,4-ditert-butylphenyl)-2-(2-fluoro-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-phenylpyridine;iridium

C52H42F2IrN2O-2 — CID 169299558

IUPAC4-(2,4-ditert-butylphenyl)-2-(2-fluoro-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-phenylpyridine;iridium
SMILESCC(C)(C)c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3c5cc(F)ccc5ccc43)c2)c(C(C)(C)C)c1.Fc1c[c-]c(-c2ccc(-c3ccccc3)cn2)cc1.[Ir]
InChIInChI=1S/C35H31FNO.C17H11FN.Ir/c1-34(2,3)23-12-15-25(30(19-23)35(4,5)6)22-16-17-37-31(18-22)28-9-7-8-26-27-14-11-21-10-13-24(36)20-29(21)33(27)38-32(26)28;18-16-9-6-14(7-10-16)17-11-8-15(12-19-17)13-4-2-1-3-5-13;/h7-8,10-20H,1-6H3;1-6,8-12H;/q2*-1;
InChIKeyNUULXGBVIRBVAR-UHFFFAOYSA-N
MW941.13 g/mol
LogP14.35
Rot. Bonds4

About 4-(2,4-ditert-butylphenyl)-2-(2-fluoro-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-phenylpyridine;iridium

4-(2,4-ditert-butylphenyl)-2-(2-fluoro-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-phenylpyridine;iridium (PubChem CID 169299558) has the molecular formula C52H42F2IrN2O-2 and a molecular weight of 941.13 g/mol. Its IUPAC name is 4-(2,4-ditert-butylphenyl)-2-(2-fluoro-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-phenylpyridine;iridium.

Molecular Properties

Compound Name4-(2,4-ditert-butylphenyl)-2-(2-fluoro-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-phenylpyridine;iridium
PubChem CID169299558
Molecular FormulaC52H42F2IrN2O-2
Molecular Weight941.13 g/mol
Exact Mass941.29
IUPAC Name4-(2,4-ditert-butylphenyl)-2-(2-fluoro-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-phenylpyridine;iridium
SMILESCC(C)(C)c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3c5cc(F)ccc5ccc43)c2)c(C(C)(C)C)c1.Fc1c[c-]c(-c2ccc(-c3ccccc3)cn2)cc1.[Ir]
InChIInChI=1S/C35H31FNO.C17H11FN.Ir/c1-34(2,3)23-12-15-25(30(19-23)35(4,5)6)22-16-17-37-31(18-22)28-9-7-8-26-27-14-11-21-10-13-24(36)20-29(21)33(27)38-32(26)28;18-16-9-6-14(7-10-16)17-11-8-15(12-19-17)13-4-2-1-3-5-13;/h7-8,10-20H,1-6H3;1-6,8-12H;/q2*-1;
InChIKeyNUULXGBVIRBVAR-UHFFFAOYSA-N
XLogP14.35
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.13
LogP ≤ 514.35
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

4-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 171723980
5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 167357599
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[4-(1-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 176778801
2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 154591112
4-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane
CID 164712176
8-[4-(6-tert-butyl-3-methylnaphthalen-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine
CID 176779530
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]silane
CID 166043851
2-(3H-dibenzofuran-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium
CID 164712144
4-[1,3-bis(2-deuteriopropan-2-yl)phenanthren-2-yl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 170520943
CID 176583730
CID 176583730
4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 176583706
2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)pyridine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium
CID 164711756

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-ditert-butylphenyl)-2-(2-fluoro-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-phenylpyridine;iridium?
The IUPAC name of 4-(2,4-ditert-butylphenyl)-2-(2-fluoro-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-phenylpyridine;iridium (CID 169299558) is 4-(2,4-ditert-butylphenyl)-2-(2-fluoro-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-phenylpyridine;iridium.
What is the SMILES notation for 4-(2,4-ditert-butylphenyl)-2-(2-fluoro-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-phenylpyridine;iridium?
The canonical SMILES for 4-(2,4-ditert-butylphenyl)-2-(2-fluoro-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-phenylpyridine;iridium is CC(C)(C)c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3c5cc(F)ccc5ccc43)c2)c(C(C)(C)C)c1.Fc1c[c-]c(-c2ccc(-c3ccccc3)cn2)cc1.[Ir].
What is the InChIKey of 4-(2,4-ditert-butylphenyl)-2-(2-fluoro-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-phenylpyridine;iridium?
The InChIKey is NUULXGBVIRBVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FNO.C17H11FN.Ir/c1-34(2,3)23-12-15-25(30(19-23)35(4,5)6)22-16-17-37-31(18-22)28-9-7-8-26-27-14-11-21-10-13-24(36)20-29(21)33(27)38-32(26)28;18-16-9-6-14(7-10-16)17-11-8-15(12-19-17)13-4-2-1-3-5-13;/h7-8,10-20H,1-6H3;1-6,8-12H;/q2*-1;.
What are the key properties of 4-(2,4-ditert-butylphenyl)-2-(2-fluoro-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-phenylpyridine;iridium?
4-(2,4-ditert-butylphenyl)-2-(2-fluoro-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-phenylpyridine;iridium has a molecular weight of 941.13 g/mol, XLogP of 14.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-ditert-butylphenyl)-2-(2-fluoro-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-phenylpyridine;iridium is sourced from PubChem (CID 169299558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).