2-[7-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3H-dibenzofuran-3-id-4-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium

C70H63BFIrN3O3-2 — CID 177264167

IUPAC2-[7-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3H-dibenzofuran-3-id-4-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4cc5c6c(c4)Oc4ccc(C(C)(C)C)cc4B6c4cc(C(C)(C)C)ccc4O5)ccc23)nc2ccccc21.Cc1cnc(-c2[c-]cc(F)cc2)cc1C.[Ir]
InChIInChI=1S/C57H52BN2O3.C13H11FN.Ir/c1-32(2)38-15-13-16-39(33(3)4)53(38)60-46-20-12-11-19-45(46)59-55(60)42-18-14-17-41-40-24-21-34(27-49(40)63-54(41)42)35-28-50-52-51(29-35)62-48-26-23-37(57(8,9)10)31-44(48)58(52)43-30-36(56(5,6)7)22-25-47(43)61-50;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h11-17,19-33H,1-10H3;3,5-8H,1-2H3;/q2*-1;
InChIKeyPRRHBMJQNKVEOA-UHFFFAOYSA-N
MW1216.32 g/mol
LogP16.93
Rot. Bonds6

About 2-[7-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3H-dibenzofuran-3-id-4-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium

2-[7-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3H-dibenzofuran-3-id-4-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium (PubChem CID 177264167) has the molecular formula C70H63BFIrN3O3-2 and a molecular weight of 1216.32 g/mol. Its IUPAC name is 2-[7-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3H-dibenzofuran-3-id-4-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium.

Molecular Properties

Compound Name2-[7-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3H-dibenzofuran-3-id-4-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium
PubChem CID177264167
Molecular FormulaC70H63BFIrN3O3-2
Molecular Weight1216.32 g/mol
Exact Mass1216.46
IUPAC Name2-[7-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3H-dibenzofuran-3-id-4-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4cc5c6c(c4)Oc4ccc(C(C)(C)C)cc4B6c4cc(C(C)(C)C)ccc4O5)ccc23)nc2ccccc21.Cc1cnc(-c2[c-]cc(F)cc2)cc1C.[Ir]
InChIInChI=1S/C57H52BN2O3.C13H11FN.Ir/c1-32(2)38-15-13-16-39(33(3)4)53(38)60-46-20-12-11-19-45(46)59-55(60)42-18-14-17-41-40-24-21-34(27-49(40)63-54(41)42)35-28-50-52-51(29-35)62-48-26-23-37(57(8,9)10)31-44(48)58(52)43-30-36(56(5,6)7)22-25-47(43)61-50;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h11-17,19-33H,1-10H3;3,5-8H,1-2H3;/q2*-1;
InChIKeyPRRHBMJQNKVEOA-UHFFFAOYSA-N
XLogP16.93
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001216.32
LogP ≤ 516.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[7-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3H-dibenzofuran-3-id-4-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium with MolForge

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Related Compounds

2-[3-(4,22-ditert-butyl-8,18-dioxa-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9,11,13,15,17(25),19(24),20,22-undecaen-13-yl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium
CID 177264235
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
1-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium
CID 170537733
4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;trimethyl-[4-[4-[2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazol-1-yl]-3,5-di(propan-2-yl)phenyl]phenyl]silane
CID 170537702
2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium;6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-id-4-yl]-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 177263638
5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
CID 170537726
1-[2,6-bis(2-deuteriopropan-2-yl)-4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium
CID 170537621
1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 176784485
[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170537757
1-[2,6-bis(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[6-(4-fluorobenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium
CID 170537765
2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyridine;iridium
CID 176583710
CID 171461647
CID 171461647

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3H-dibenzofuran-3-id-4-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium?
The IUPAC name of 2-[7-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3H-dibenzofuran-3-id-4-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium (CID 177264167) is 2-[7-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3H-dibenzofuran-3-id-4-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium.
What is the SMILES notation for 2-[7-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3H-dibenzofuran-3-id-4-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium?
The canonical SMILES for 2-[7-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3H-dibenzofuran-3-id-4-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4cc5c6c(c4)Oc4ccc(C(C)(C)C)cc4B6c4cc(C(C)(C)C)ccc4O5)ccc23)nc2ccccc21.Cc1cnc(-c2[c-]cc(F)cc2)cc1C.[Ir].
What is the InChIKey of 2-[7-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3H-dibenzofuran-3-id-4-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium?
The InChIKey is PRRHBMJQNKVEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H52BN2O3.C13H11FN.Ir/c1-32(2)38-15-13-16-39(33(3)4)53(38)60-46-20-12-11-19-45(46)59-55(60)42-18-14-17-41-40-24-21-34(27-49(40)63-54(41)42)35-28-50-52-51(29-35)62-48-26-23-37(57(8,9)10)31-44(48)58(52)43-30-36(56(5,6)7)22-25-47(43)61-50;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h11-17,19-33H,1-10H3;3,5-8H,1-2H3;/q2*-1;.
What are the key properties of 2-[7-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3H-dibenzofuran-3-id-4-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium?
2-[7-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3H-dibenzofuran-3-id-4-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium has a molecular weight of 1216.32 g/mol, XLogP of 16.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-3H-dibenzofuran-3-id-4-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium is sourced from PubChem (CID 177264167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).