6-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium

C55H53FIrN4OSi-2 — CID 176728747

IUPAC6-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
SMILESC[Si](C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccc4ccccc4c3n2-c2c(C(C)C)cc(C(C)(C)C)cc2C(C)C)c2oc3c(C#N)cccc3c12.[Ir]
InChIInChI=1S/C41H38N3O.C14H15FNSi.Ir/c1-23(2)32-20-28(41(6,7)8)21-33(24(3)4)36(32)44-37-29-14-10-9-12-26(29)17-19-34(37)43-40(44)31-18-16-25(5)35-30-15-11-13-27(22-42)38(30)45-39(31)35;1-17(2,3)13-8-9-14(16-10-13)11-4-6-12(15)7-5-11;/h9-17,19-21,23-24H,1-8H3;4,6-10H,1-3H3;/q2*-1;/i5D3;;
InChIKeySMNKYQAWGWWREB-YLSPSJLGSA-N
MW1028.38 g/mol
LogP14.50
Rot. Bonds7

About 6-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium

6-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 176728747) has the molecular formula C55H53FIrN4OSi-2 and a molecular weight of 1028.38 g/mol. Its IUPAC name is 6-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

Compound Name6-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
PubChem CID176728747
Molecular FormulaC55H53FIrN4OSi-2
Molecular Weight1028.38 g/mol
Exact Mass1028.38
IUPAC Name6-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
SMILESC[Si](C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccc4ccccc4c3n2-c2c(C(C)C)cc(C(C)(C)C)cc2C(C)C)c2oc3c(C#N)cccc3c12.[Ir]
InChIInChI=1S/C41H38N3O.C14H15FNSi.Ir/c1-23(2)32-20-28(41(6,7)8)21-33(24(3)4)36(32)44-37-29-14-10-9-12-26(29)17-19-34(37)43-40(44)31-18-16-25(5)35-30-15-11-13-27(22-42)38(30)45-39(31)35;1-17(2,3)13-8-9-14(16-10-13)11-4-6-12(15)7-5-11;/h9-17,19-21,23-24H,1-8H3;4,6-10H,1-3H3;/q2*-1;/i5D3;;
InChIKeySMNKYQAWGWWREB-YLSPSJLGSA-N
XLogP14.50
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.38
LogP ≤ 514.50
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'}

Analyze 6-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium with MolForge

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Related Compounds

CID 176823042
CID 176823042
CID 177303100
CID 177303100
5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;6-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-9-(2-deuteriopropan-2-yl)-4-(trideuteriomethyl)-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
CID 176728708
2-fluoro-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-4-carbonitrile;iridium;trimethyl-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 169299531
[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide
CID 176752113
CID 177303095
CID 177303095
1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium
CID 170537727
CID 176823412
CID 176823412
4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]benzimidazole
CID 176724438
CID 171461698
CID 171461698
8-[10-[2,6-di(propan-2-yl)-4-(4-trimethylsilylphenyl)phenyl]naphtho[1,2-f]benzimidazol-9-yl]-7H-[1]benzofuro[2,3-d]pyrimidin-7-ide-2-carbonitrile;2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium
CID 176728766
CID 176817186
CID 176817186

Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?
The IUPAC name of 6-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium (CID 176728747) is 6-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium.
What is the SMILES notation for 6-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?
The canonical SMILES for 6-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium is C[Si](C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccc4ccccc4c3n2-c2c(C(C)C)cc(C(C)(C)C)cc2C(C)C)c2oc3c(C#N)cccc3c12.[Ir].
What is the InChIKey of 6-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?
The InChIKey is SMNKYQAWGWWREB-YLSPSJLGSA-N. The full InChI is InChI=1S/C41H38N3O.C14H15FNSi.Ir/c1-23(2)32-20-28(41(6,7)8)21-33(24(3)4)36(32)44-37-29-14-10-9-12-26(29)17-19-34(37)43-40(44)31-18-16-25(5)35-30-15-11-13-27(22-42)38(30)45-39(31)35;1-17(2,3)13-8-9-14(16-10-13)11-4-6-12(15)7-5-11;/h9-17,19-21,23-24H,1-8H3;4,6-10H,1-3H3;/q2*-1;/i5D3;;.
What are the key properties of 6-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium?
6-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 1028.38 g/mol, XLogP of 14.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9-(trideuteriomethyl)-7H-dibenzofuran-7-ide-4-carbonitrile;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 176728747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).