5-(2,6-diphenyl-4-propan-2-ylphenyl)-1-(4-fluorobenzene-6-id-1-yl)pyrazole;iridium

C30H24FIrN2- — CID 153435530

IUPAC5-(2,6-diphenyl-4-propan-2-ylphenyl)-1-(4-fluorobenzene-6-id-1-yl)pyrazole;iridium
SMILESCC(C)c1cc(-c2ccccc2)c(-c2ccnn2-c2[c-]cc(F)cc2)c(-c2ccccc2)c1.[Ir]
InChIInChI=1S/C30H24FN2.Ir/c1-21(2)24-19-27(22-9-5-3-6-10-22)30(28(20-24)23-11-7-4-8-12-23)29-17-18-32-33(29)26-15-13-25(31)14-16-26;/h3-15,17-21H,1-2H3;/q-1;
InChIKeyRFWROTLSRFFNPV-UHFFFAOYSA-N
MW623.75 g/mol
LogP7.93
Rot. Bonds5

About 5-(2,6-diphenyl-4-propan-2-ylphenyl)-1-(4-fluorobenzene-6-id-1-yl)pyrazole;iridium

5-(2,6-diphenyl-4-propan-2-ylphenyl)-1-(4-fluorobenzene-6-id-1-yl)pyrazole;iridium (PubChem CID 153435530) has the molecular formula C30H24FIrN2- and a molecular weight of 623.75 g/mol. Its IUPAC name is 5-(2,6-diphenyl-4-propan-2-ylphenyl)-1-(4-fluorobenzene-6-id-1-yl)pyrazole;iridium.

Molecular Properties

Compound Name5-(2,6-diphenyl-4-propan-2-ylphenyl)-1-(4-fluorobenzene-6-id-1-yl)pyrazole;iridium
PubChem CID153435530
Molecular FormulaC30H24FIrN2-
Molecular Weight623.75 g/mol
Exact Mass624.16
IUPAC Name5-(2,6-diphenyl-4-propan-2-ylphenyl)-1-(4-fluorobenzene-6-id-1-yl)pyrazole;iridium
SMILESCC(C)c1cc(-c2ccccc2)c(-c2ccnn2-c2[c-]cc(F)cc2)c(-c2ccccc2)c1.[Ir]
InChIInChI=1S/C30H24FN2.Ir/c1-21(2)24-19-27(22-9-5-3-6-10-22)30(28(20-24)23-11-7-4-8-12-23)29-17-18-32-33(29)26-15-13-25(31)14-16-26;/h3-15,17-21H,1-2H3;/q-1;
InChIKeyRFWROTLSRFFNPV-UHFFFAOYSA-N
XLogP7.93
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 57.93
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 5-(2,6-diphenyl-4-propan-2-ylphenyl)-1-(4-fluorobenzene-6-id-1-yl)pyrazole;iridium?
The IUPAC name of 5-(2,6-diphenyl-4-propan-2-ylphenyl)-1-(4-fluorobenzene-6-id-1-yl)pyrazole;iridium (CID 153435530) is 5-(2,6-diphenyl-4-propan-2-ylphenyl)-1-(4-fluorobenzene-6-id-1-yl)pyrazole;iridium.
What is the SMILES notation for 5-(2,6-diphenyl-4-propan-2-ylphenyl)-1-(4-fluorobenzene-6-id-1-yl)pyrazole;iridium?
The canonical SMILES for 5-(2,6-diphenyl-4-propan-2-ylphenyl)-1-(4-fluorobenzene-6-id-1-yl)pyrazole;iridium is CC(C)c1cc(-c2ccccc2)c(-c2ccnn2-c2[c-]cc(F)cc2)c(-c2ccccc2)c1.[Ir].
What is the InChIKey of 5-(2,6-diphenyl-4-propan-2-ylphenyl)-1-(4-fluorobenzene-6-id-1-yl)pyrazole;iridium?
The InChIKey is RFWROTLSRFFNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN2.Ir/c1-21(2)24-19-27(22-9-5-3-6-10-22)30(28(20-24)23-11-7-4-8-12-23)29-17-18-32-33(29)26-15-13-25(31)14-16-26;/h3-15,17-21H,1-2H3;/q-1;.
What are the key properties of 5-(2,6-diphenyl-4-propan-2-ylphenyl)-1-(4-fluorobenzene-6-id-1-yl)pyrazole;iridium?
5-(2,6-diphenyl-4-propan-2-ylphenyl)-1-(4-fluorobenzene-6-id-1-yl)pyrazole;iridium has a molecular weight of 623.75 g/mol, XLogP of 7.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-diphenyl-4-propan-2-ylphenyl)-1-(4-fluorobenzene-6-id-1-yl)pyrazole;iridium is sourced from PubChem (CID 153435530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).