iridium;1,4,4,7,7-pentamethyl-3-phenyl-5,6-dihydro-2H-benzimidazol-2-ide

C18H24IrN2-2 — CID 140790078

IUPACiridium;1,4,4,7,7-pentamethyl-3-phenyl-5,6-dihydro-2H-benzimidazol-2-ide
SMILESCN1[CH-]N(c2[c-]cccc2)C2=C1C(C)(C)CCC2(C)C.[Ir]
InChIInChI=1S/C18H24N2.Ir/c1-17(2)11-12-18(3,4)16-15(17)19(5)13-20(16)14-9-7-6-8-10-14;/h6-9,13H,11-12H2,1-5H3;/q-2;
InChIKeyPBORYYJSBCZDJW-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.41
Rot. Bonds1

About iridium;1,4,4,7,7-pentamethyl-3-phenyl-5,6-dihydro-2H-benzimidazol-2-ide

iridium;1,4,4,7,7-pentamethyl-3-phenyl-5,6-dihydro-2H-benzimidazol-2-ide (PubChem CID 140790078) has the molecular formula C18H24IrN2-2 and a molecular weight of 460.62 g/mol. Its IUPAC name is iridium;1,4,4,7,7-pentamethyl-3-phenyl-5,6-dihydro-2H-benzimidazol-2-ide.

Molecular Properties

Compound Nameiridium;1,4,4,7,7-pentamethyl-3-phenyl-5,6-dihydro-2H-benzimidazol-2-ide
PubChem CID140790078
Molecular FormulaC18H24IrN2-2
Molecular Weight460.62 g/mol
Exact Mass461.16
IUPAC Nameiridium;1,4,4,7,7-pentamethyl-3-phenyl-5,6-dihydro-2H-benzimidazol-2-ide
SMILESCN1[CH-]N(c2[c-]cccc2)C2=C1C(C)(C)CCC2(C)C.[Ir]
InChIInChI=1S/C18H24N2.Ir/c1-17(2)11-12-18(3,4)16-15(17)19(5)13-20(16)14-9-7-6-8-10-14;/h6-9,13H,11-12H2,1-5H3;/q-2;
InChIKeyPBORYYJSBCZDJW-UHFFFAOYSA-N
XLogP4.41
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iridium;1,4,4,7,7-pentamethyl-3-phenyl-5,6-dihydro-2H-benzimidazol-2-ide?
The IUPAC name of iridium;1,4,4,7,7-pentamethyl-3-phenyl-5,6-dihydro-2H-benzimidazol-2-ide (CID 140790078) is iridium;1,4,4,7,7-pentamethyl-3-phenyl-5,6-dihydro-2H-benzimidazol-2-ide.
What is the SMILES notation for iridium;1,4,4,7,7-pentamethyl-3-phenyl-5,6-dihydro-2H-benzimidazol-2-ide?
The canonical SMILES for iridium;1,4,4,7,7-pentamethyl-3-phenyl-5,6-dihydro-2H-benzimidazol-2-ide is CN1[CH-]N(c2[c-]cccc2)C2=C1C(C)(C)CCC2(C)C.[Ir].
What is the InChIKey of iridium;1,4,4,7,7-pentamethyl-3-phenyl-5,6-dihydro-2H-benzimidazol-2-ide?
The InChIKey is PBORYYJSBCZDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2.Ir/c1-17(2)11-12-18(3,4)16-15(17)19(5)13-20(16)14-9-7-6-8-10-14;/h6-9,13H,11-12H2,1-5H3;/q-2;.
What are the key properties of iridium;1,4,4,7,7-pentamethyl-3-phenyl-5,6-dihydro-2H-benzimidazol-2-ide?
iridium;1,4,4,7,7-pentamethyl-3-phenyl-5,6-dihydro-2H-benzimidazol-2-ide has a molecular weight of 460.62 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1,4,4,7,7-pentamethyl-3-phenyl-5,6-dihydro-2H-benzimidazol-2-ide is sourced from PubChem (CID 140790078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).