2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9H-[1]benzofuro[2,3-h]quinazolin-9-ide;4-tert-butyl-2-phenylpyridine;iridium

C62H57IrN5O-2 — CID 176752028

IUPAC2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9H-[1]benzofuro[2,3-h]quinazolin-9-ide;4-tert-butyl-2-phenylpyridine;iridium
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccc4cnc(C(C)(C)C)nc4c23)nc2ccc3ccccc3c21.[Ir]
InChIInChI=1S/C47H41N4O.C15H16N.Ir/c1-27(2)36-24-32(29-14-9-8-10-15-29)25-37(28(3)4)42(36)51-43-33-17-12-11-16-30(33)20-22-38(43)49-45(51)35-19-13-18-34-40-39(52-44(34)35)23-21-31-26-48-46(47(5,6)7)50-41(31)40;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h8-18,20-28H,1-7H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyNLKJKXOVRYNTIA-UHFFFAOYSA-N
MW1080.39 g/mol
LogP16.54
Rot. Bonds6

About 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9H-[1]benzofuro[2,3-h]quinazolin-9-ide;4-tert-butyl-2-phenylpyridine;iridium

2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9H-[1]benzofuro[2,3-h]quinazolin-9-ide;4-tert-butyl-2-phenylpyridine;iridium (PubChem CID 176752028) has the molecular formula C62H57IrN5O-2 and a molecular weight of 1080.39 g/mol. Its IUPAC name is 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9H-[1]benzofuro[2,3-h]quinazolin-9-ide;4-tert-butyl-2-phenylpyridine;iridium.

Molecular Properties

Compound Name2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9H-[1]benzofuro[2,3-h]quinazolin-9-ide;4-tert-butyl-2-phenylpyridine;iridium
PubChem CID176752028
Molecular FormulaC62H57IrN5O-2
Molecular Weight1080.39 g/mol
Exact Mass1080.42
IUPAC Name2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9H-[1]benzofuro[2,3-h]quinazolin-9-ide;4-tert-butyl-2-phenylpyridine;iridium
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccc4cnc(C(C)(C)C)nc4c23)nc2ccc3ccccc3c21.[Ir]
InChIInChI=1S/C47H41N4O.C15H16N.Ir/c1-27(2)36-24-32(29-14-9-8-10-15-29)25-37(28(3)4)42(36)51-43-33-17-12-11-16-30(33)20-22-38(43)49-45(51)35-19-13-18-34-40-39(52-44(34)35)23-21-31-26-48-46(47(5,6)7)50-41(31)40;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h8-18,20-28H,1-7H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyNLKJKXOVRYNTIA-UHFFFAOYSA-N
XLogP16.54
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.39
LogP ≤ 516.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9H-[1]benzofuro[2,3-h]quinazolin-9-ide;4-tert-butyl-2-phenylpyridine;iridium with MolForge

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Related Compounds

CID 177270857
CID 177270857
CID 176624390
CID 176624390
CID 171461717
CID 171461717
CID 176817338
CID 176817338
CID 176624392
CID 176624392
CID 176817504
CID 176817504
CID 176724428
CID 176724428
CID 176624428
CID 176624428
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
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-f][1,3]benzoxazol-7-ide;4-tert-butyl-2-phenylpyridine;iridium
CID 176752075
CID 176823191
CID 176823191
CID 176724361
CID 176724361

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9H-[1]benzofuro[2,3-h]quinazolin-9-ide;4-tert-butyl-2-phenylpyridine;iridium?
The IUPAC name of 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9H-[1]benzofuro[2,3-h]quinazolin-9-ide;4-tert-butyl-2-phenylpyridine;iridium (CID 176752028) is 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9H-[1]benzofuro[2,3-h]quinazolin-9-ide;4-tert-butyl-2-phenylpyridine;iridium.
What is the SMILES notation for 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9H-[1]benzofuro[2,3-h]quinazolin-9-ide;4-tert-butyl-2-phenylpyridine;iridium?
The canonical SMILES for 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9H-[1]benzofuro[2,3-h]quinazolin-9-ide;4-tert-butyl-2-phenylpyridine;iridium is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccc4cnc(C(C)(C)C)nc4c23)nc2ccc3ccccc3c21.[Ir].
What is the InChIKey of 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9H-[1]benzofuro[2,3-h]quinazolin-9-ide;4-tert-butyl-2-phenylpyridine;iridium?
The InChIKey is NLKJKXOVRYNTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41N4O.C15H16N.Ir/c1-27(2)36-24-32(29-14-9-8-10-15-29)25-37(28(3)4)42(36)51-43-33-17-12-11-16-30(33)20-22-38(43)49-45(51)35-19-13-18-34-40-39(52-44(34)35)23-21-31-26-48-46(47(5,6)7)50-41(31)40;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h8-18,20-28H,1-7H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9H-[1]benzofuro[2,3-h]quinazolin-9-ide;4-tert-butyl-2-phenylpyridine;iridium?
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9H-[1]benzofuro[2,3-h]quinazolin-9-ide;4-tert-butyl-2-phenylpyridine;iridium has a molecular weight of 1080.39 g/mol, XLogP of 16.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9H-[1]benzofuro[2,3-h]quinazolin-9-ide;4-tert-butyl-2-phenylpyridine;iridium is sourced from PubChem (CID 176752028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).