1-(2-hexyl-6-phenyl-4-propan-2-ylphenyl)-2-phenyl-5-propan-2-ylimidazole;iridium

C33H39IrN2- — CID 164738595

IUPAC1-(2-hexyl-6-phenyl-4-propan-2-ylphenyl)-2-phenyl-5-propan-2-ylimidazole;iridium
SMILESCCCCCCc1cc(C(C)C)cc(-c2ccccc2)c1-n1c(C(C)C)cnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C33H39N2.Ir/c1-6-7-8-11-20-28-21-29(24(2)3)22-30(26-16-12-9-13-17-26)32(28)35-31(25(4)5)23-34-33(35)27-18-14-10-15-19-27;/h9-10,12-18,21-25H,6-8,11,20H2,1-5H3;/q-1;
InChIKeyITIGXAMALISRLR-UHFFFAOYSA-N
MW655.91 g/mol
LogP9.37
Rot. Bonds10

About 1-(2-hexyl-6-phenyl-4-propan-2-ylphenyl)-2-phenyl-5-propan-2-ylimidazole;iridium

1-(2-hexyl-6-phenyl-4-propan-2-ylphenyl)-2-phenyl-5-propan-2-ylimidazole;iridium (PubChem CID 164738595) has the molecular formula C33H39IrN2- and a molecular weight of 655.91 g/mol. Its IUPAC name is 1-(2-hexyl-6-phenyl-4-propan-2-ylphenyl)-2-phenyl-5-propan-2-ylimidazole;iridium.

Molecular Properties

Compound Name1-(2-hexyl-6-phenyl-4-propan-2-ylphenyl)-2-phenyl-5-propan-2-ylimidazole;iridium
PubChem CID164738595
Molecular FormulaC33H39IrN2-
Molecular Weight655.91 g/mol
Exact Mass656.27
IUPAC Name1-(2-hexyl-6-phenyl-4-propan-2-ylphenyl)-2-phenyl-5-propan-2-ylimidazole;iridium
SMILESCCCCCCc1cc(C(C)C)cc(-c2ccccc2)c1-n1c(C(C)C)cnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C33H39N2.Ir/c1-6-7-8-11-20-28-21-29(24(2)3)22-30(26-16-12-9-13-17-26)32(28)35-31(25(4)5)23-34-33(35)27-18-14-10-15-19-27;/h9-10,12-18,21-25H,6-8,11,20H2,1-5H3;/q-1;
InChIKeyITIGXAMALISRLR-UHFFFAOYSA-N
XLogP9.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.91
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hexyl-6-phenyl-4-propan-2-ylphenyl)-2-phenyl-5-propan-2-ylimidazole;iridium?
The IUPAC name of 1-(2-hexyl-6-phenyl-4-propan-2-ylphenyl)-2-phenyl-5-propan-2-ylimidazole;iridium (CID 164738595) is 1-(2-hexyl-6-phenyl-4-propan-2-ylphenyl)-2-phenyl-5-propan-2-ylimidazole;iridium.
What is the SMILES notation for 1-(2-hexyl-6-phenyl-4-propan-2-ylphenyl)-2-phenyl-5-propan-2-ylimidazole;iridium?
The canonical SMILES for 1-(2-hexyl-6-phenyl-4-propan-2-ylphenyl)-2-phenyl-5-propan-2-ylimidazole;iridium is CCCCCCc1cc(C(C)C)cc(-c2ccccc2)c1-n1c(C(C)C)cnc1-c1[c-]cccc1.[Ir].
What is the InChIKey of 1-(2-hexyl-6-phenyl-4-propan-2-ylphenyl)-2-phenyl-5-propan-2-ylimidazole;iridium?
The InChIKey is ITIGXAMALISRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N2.Ir/c1-6-7-8-11-20-28-21-29(24(2)3)22-30(26-16-12-9-13-17-26)32(28)35-31(25(4)5)23-34-33(35)27-18-14-10-15-19-27;/h9-10,12-18,21-25H,6-8,11,20H2,1-5H3;/q-1;.
What are the key properties of 1-(2-hexyl-6-phenyl-4-propan-2-ylphenyl)-2-phenyl-5-propan-2-ylimidazole;iridium?
1-(2-hexyl-6-phenyl-4-propan-2-ylphenyl)-2-phenyl-5-propan-2-ylimidazole;iridium has a molecular weight of 655.91 g/mol, XLogP of 9.37, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hexyl-6-phenyl-4-propan-2-ylphenyl)-2-phenyl-5-propan-2-ylimidazole;iridium is sourced from PubChem (CID 164738595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).