6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C46H40IrN4OSi-2 — CID 164825422

IUPAC6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESCC(C)(C)c1cc2c(cn1)nc(-c1[c-]ccc3c1oc1c4ccccc4ccc31)n2-c1ccccc1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C32H24N3O.C14H16NSi.Ir/c1-32(2,3)28-18-27-26(19-33-28)34-31(35(27)21-11-5-4-6-12-21)25-15-9-14-23-24-17-16-20-10-7-8-13-22(20)29(24)36-30(23)25;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h4-14,16-19H,1-3H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyAQYQEHKJINZTGU-UHFFFAOYSA-N
MW885.16 g/mol
LogP11.33
Rot. Bonds4

About 6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 164825422) has the molecular formula C46H40IrN4OSi-2 and a molecular weight of 885.16 g/mol. Its IUPAC name is 6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

Compound Name6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
PubChem CID164825422
Molecular FormulaC46H40IrN4OSi-2
Molecular Weight885.16 g/mol
Exact Mass885.26
IUPAC Name6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESCC(C)(C)c1cc2c(cn1)nc(-c1[c-]ccc3c1oc1c4ccccc4ccc31)n2-c1ccccc1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C32H24N3O.C14H16NSi.Ir/c1-32(2,3)28-18-27-26(19-33-28)34-31(35(27)21-11-5-4-6-12-21)25-15-9-14-23-24-17-16-20-10-7-8-13-22(20)29(24)36-30(23)25;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h4-14,16-19H,1-3H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyAQYQEHKJINZTGU-UHFFFAOYSA-N
XLogP11.33
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.16
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

iridium;6-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-c]pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164826382
iridium;6-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-b]pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164827131
4,6-dimethyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-3-phenylimidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164824755
iridium;6-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-c]pyridine;2-phenylpyridine
CID 164826646
6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164827238
iridium;6-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-3-phenylimidazo[4,5-c]pyridine;2-phenylpyridine
CID 164824410
1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 156660628
2-(7-fluoro-8-phenyl-3H-dibenzofuran-3-id-4-yl)-1-(4-phenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156658615
iridium(3+);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylbenzimidazole;2-phenyl-5-[2-[3-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]pyridine
CID 171438391
2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-6-methyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine
CID 164827018
[6-(4-tert-butyl-3-phenylimidazo[4,5-c]pyridin-2-yl)-7H-dibenzofuran-7-id-3-yl]-trimethylsilane;iridium;2-phenylpyridine
CID 164824881
2-(3H-dibenzofuran-3-id-4-yl)-1-(2,5-diphenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156658677

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The IUPAC name of 6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 164825422) is 6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.
What is the SMILES notation for 6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The canonical SMILES for 6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is CC(C)(C)c1cc2c(cn1)nc(-c1[c-]ccc3c1oc1c4ccccc4ccc31)n2-c1ccccc1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of 6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The InChIKey is AQYQEHKJINZTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N3O.C14H16NSi.Ir/c1-32(2,3)28-18-27-26(19-33-28)34-31(35(27)21-11-5-4-6-12-21)25-15-9-14-23-24-17-16-20-10-7-8-13-22(20)29(24)36-30(23)25;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h4-14,16-19H,1-3H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of 6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 885.16 g/mol, XLogP of 11.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 164825422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).