1-[3,5-bis[C-tert-butyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]carbonimidoyl]cyclohexyl]-2,2-dimethyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]propan-1-imine;iridium(3+)

C90H81IrN6O3 — CID 153438982

IUPAC1-[3,5-bis[C-tert-butyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]carbonimidoyl]cyclohexyl]-2,2-dimethyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]propan-1-imine;iridium(3+)
SMILESCC(C)(C)C(=Nc1c[c-]c(-c2ccccn2)cc1-c1ccc(Oc2ccccc2)cc1)C1CC(/C(=N\c2c[c-]c(-c3ccccn3)cc2-c2ccc(Oc3ccccc3)cc2)C(C)(C)C)CC(/C(=N\c2c[c-]c(-c3ccccn3)cc2-c2ccc(Oc3ccccc3)cc2)C(C)(C)C)C1.[Ir+3]
InChIInChI=1S/C90H81N6O3.Ir/c1-88(2,3)85(94-82-49-40-64(79-31-19-22-52-91-79)58-76(82)61-34-43-73(44-35-61)97-70-25-13-10-14-26-70)67-55-68(86(89(4,5)6)95-83-50-41-65(80-32-20-23-53-92-80)59-77(83)62-36-45-74(46-37-62)98-71-27-15-11-16-28-71)57-69(56-67)87(90(7,8)9)96-84-51-42-66(81-33-21-24-54-93-81)60-78(84)63-38-47-75(48-39-63)99-72-29-17-12-18-30-72;/h10-39,43-54,58-60,67-69H,55-57H2,1-9H3;/q-3;+3/b94-85+,95-86+,96-87?;
InChIKeyFKJWBRKNPRFPTG-CZDFFSICSA-N
MW1486.89 g/mol
LogP24.44
Rot. Bonds18

About 1-[3,5-bis[C-tert-butyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]carbonimidoyl]cyclohexyl]-2,2-dimethyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]propan-1-imine;iridium(3+)

1-[3,5-bis[C-tert-butyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]carbonimidoyl]cyclohexyl]-2,2-dimethyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]propan-1-imine;iridium(3+) (PubChem CID 153438982) has the molecular formula C90H81IrN6O3 and a molecular weight of 1486.89 g/mol. Its IUPAC name is 1-[3,5-bis[C-tert-butyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]carbonimidoyl]cyclohexyl]-2,2-dimethyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]propan-1-imine;iridium(3+).

Molecular Properties

Compound Name1-[3,5-bis[C-tert-butyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]carbonimidoyl]cyclohexyl]-2,2-dimethyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]propan-1-imine;iridium(3+)
PubChem CID153438982
Molecular FormulaC90H81IrN6O3
Molecular Weight1486.89 g/mol
Exact Mass1486.60
IUPAC Name1-[3,5-bis[C-tert-butyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]carbonimidoyl]cyclohexyl]-2,2-dimethyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]propan-1-imine;iridium(3+)
SMILESCC(C)(C)C(=Nc1c[c-]c(-c2ccccn2)cc1-c1ccc(Oc2ccccc2)cc1)C1CC(/C(=N\c2c[c-]c(-c3ccccn3)cc2-c2ccc(Oc3ccccc3)cc2)C(C)(C)C)CC(/C(=N\c2c[c-]c(-c3ccccn3)cc2-c2ccc(Oc3ccccc3)cc2)C(C)(C)C)C1.[Ir+3]
InChIInChI=1S/C90H81N6O3.Ir/c1-88(2,3)85(94-82-49-40-64(79-31-19-22-52-91-79)58-76(82)61-34-43-73(44-35-61)97-70-25-13-10-14-26-70)67-55-68(86(89(4,5)6)95-83-50-41-65(80-32-20-23-53-92-80)59-77(83)62-36-45-74(46-37-62)98-71-27-15-11-16-28-71)57-69(56-67)87(90(7,8)9)96-84-51-42-66(81-33-21-24-54-93-81)60-78(84)63-38-47-75(48-39-63)99-72-29-17-12-18-30-72;/h10-39,43-54,58-60,67-69H,55-57H2,1-9H3;/q-3;+3/b94-85+,95-86+,96-87?;
InChIKeyFKJWBRKNPRFPTG-CZDFFSICSA-N
XLogP24.44
TPSA103.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001486.89
LogP ≤ 524.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[3,5-bis[C-tert-butyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]carbonimidoyl]cyclohexyl]-2,2-dimethyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]propan-1-imine;iridium(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[C-tert-butyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]carbonimidoyl]cyclohexyl]-2,2-dimethyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]propan-1-imine;iridium(3+)?
The IUPAC name of 1-[3,5-bis[C-tert-butyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]carbonimidoyl]cyclohexyl]-2,2-dimethyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]propan-1-imine;iridium(3+) (CID 153438982) is 1-[3,5-bis[C-tert-butyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]carbonimidoyl]cyclohexyl]-2,2-dimethyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]propan-1-imine;iridium(3+).
What is the SMILES notation for 1-[3,5-bis[C-tert-butyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]carbonimidoyl]cyclohexyl]-2,2-dimethyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]propan-1-imine;iridium(3+)?
The canonical SMILES for 1-[3,5-bis[C-tert-butyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]carbonimidoyl]cyclohexyl]-2,2-dimethyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]propan-1-imine;iridium(3+) is CC(C)(C)C(=Nc1c[c-]c(-c2ccccn2)cc1-c1ccc(Oc2ccccc2)cc1)C1CC(/C(=N\c2c[c-]c(-c3ccccn3)cc2-c2ccc(Oc3ccccc3)cc2)C(C)(C)C)CC(/C(=N\c2c[c-]c(-c3ccccn3)cc2-c2ccc(Oc3ccccc3)cc2)C(C)(C)C)C1.[Ir+3].
What is the InChIKey of 1-[3,5-bis[C-tert-butyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]carbonimidoyl]cyclohexyl]-2,2-dimethyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]propan-1-imine;iridium(3+)?
The InChIKey is FKJWBRKNPRFPTG-CZDFFSICSA-N. The full InChI is InChI=1S/C90H81N6O3.Ir/c1-88(2,3)85(94-82-49-40-64(79-31-19-22-52-91-79)58-76(82)61-34-43-73(44-35-61)97-70-25-13-10-14-26-70)67-55-68(86(89(4,5)6)95-83-50-41-65(80-32-20-23-53-92-80)59-77(83)62-36-45-74(46-37-62)98-71-27-15-11-16-28-71)57-69(56-67)87(90(7,8)9)96-84-51-42-66(81-33-21-24-54-93-81)60-78(84)63-38-47-75(48-39-63)99-72-29-17-12-18-30-72;/h10-39,43-54,58-60,67-69H,55-57H2,1-9H3;/q-3;+3/b94-85+,95-86+,96-87?;.
What are the key properties of 1-[3,5-bis[C-tert-butyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]carbonimidoyl]cyclohexyl]-2,2-dimethyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]propan-1-imine;iridium(3+)?
1-[3,5-bis[C-tert-butyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]carbonimidoyl]cyclohexyl]-2,2-dimethyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]propan-1-imine;iridium(3+) has a molecular weight of 1486.89 g/mol, XLogP of 24.44, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[C-tert-butyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]carbonimidoyl]cyclohexyl]-2,2-dimethyl-N-[2-(4-phenoxyphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]propan-1-imine;iridium(3+) is sourced from PubChem (CID 153438982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).