iridium(3+);9-phenyl-3-pyrazol-1-yl-2H-carbazol-2-ide;bis(9-phenyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide)

C81H62IrN9 — CID 59348238

IUPACiridium(3+);9-phenyl-3-pyrazol-1-yl-2H-carbazol-2-ide;bis(9-phenyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide)
SMILESCc1cc(C)c(-n2ccnc2-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)c(C)c1.[Ir+3].[c-]1cc2c(cc1-n1cccn1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/2C30H24N3.C21H14N3.Ir/c2*1-20-17-21(2)29(22(3)18-20)32-16-15-31-30(32)23-13-14-28-26(19-23)25-11-7-8-12-27(25)33(28)24-9-5-4-6-10-24;1-2-7-16(8-3-1)24-20-10-5-4-9-18(20)19-15-17(11-12-21(19)24)23-14-6-13-22-23;/h2*4-12,14-19H,1-3H3;1-10,12-15H;/q3*-1;+3
InChIKeyDIRRDQAJGHVNSJ-UHFFFAOYSA-N
MW1353.67 g/mol
LogP19.49
Rot. Bonds8

About iridium(3+);9-phenyl-3-pyrazol-1-yl-2H-carbazol-2-ide;bis(9-phenyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide)

iridium(3+);9-phenyl-3-pyrazol-1-yl-2H-carbazol-2-ide;bis(9-phenyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide) (PubChem CID 59348238) has the molecular formula C81H62IrN9 and a molecular weight of 1353.67 g/mol. Its IUPAC name is iridium(3+);9-phenyl-3-pyrazol-1-yl-2H-carbazol-2-ide;bis(9-phenyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide).

Molecular Properties

Compound Nameiridium(3+);9-phenyl-3-pyrazol-1-yl-2H-carbazol-2-ide;bis(9-phenyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide)
PubChem CID59348238
Molecular FormulaC81H62IrN9
Molecular Weight1353.67 g/mol
Exact Mass1353.48
IUPAC Nameiridium(3+);9-phenyl-3-pyrazol-1-yl-2H-carbazol-2-ide;bis(9-phenyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide)
SMILESCc1cc(C)c(-n2ccnc2-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)c(C)c1.[Ir+3].[c-]1cc2c(cc1-n1cccn1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/2C30H24N3.C21H14N3.Ir/c2*1-20-17-21(2)29(22(3)18-20)32-16-15-31-30(32)23-13-14-28-26(19-23)25-11-7-8-12-27(25)33(28)24-9-5-4-6-10-24;1-2-7-16(8-3-1)24-20-10-5-4-9-18(20)19-15-17(11-12-21(19)24)23-14-6-13-22-23;/h2*4-12,14-19H,1-3H3;1-10,12-15H;/q3*-1;+3
InChIKeyDIRRDQAJGHVNSJ-UHFFFAOYSA-N
XLogP19.49
TPSA68.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001353.67
LogP ≤ 519.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 iridium(3+);9-phenyl-3-pyrazol-1-yl-2H-carbazol-2-ide;bis(9-phenyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide)?
The IUPAC name of iridium(3+);9-phenyl-3-pyrazol-1-yl-2H-carbazol-2-ide;bis(9-phenyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide) (CID 59348238) is iridium(3+);9-phenyl-3-pyrazol-1-yl-2H-carbazol-2-ide;bis(9-phenyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide).
What is the SMILES notation for iridium(3+);9-phenyl-3-pyrazol-1-yl-2H-carbazol-2-ide;bis(9-phenyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide)?
The canonical SMILES for iridium(3+);9-phenyl-3-pyrazol-1-yl-2H-carbazol-2-ide;bis(9-phenyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide) is Cc1cc(C)c(-n2ccnc2-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)c(C)c1.[Ir+3].[c-]1cc2c(cc1-n1cccn1)c1ccccc1n2-c1ccccc1.
What is the InChIKey of iridium(3+);9-phenyl-3-pyrazol-1-yl-2H-carbazol-2-ide;bis(9-phenyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide)?
The InChIKey is DIRRDQAJGHVNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H24N3.C21H14N3.Ir/c2*1-20-17-21(2)29(22(3)18-20)32-16-15-31-30(32)23-13-14-28-26(19-23)25-11-7-8-12-27(25)33(28)24-9-5-4-6-10-24;1-2-7-16(8-3-1)24-20-10-5-4-9-18(20)19-15-17(11-12-21(19)24)23-14-6-13-22-23;/h2*4-12,14-19H,1-3H3;1-10,12-15H;/q3*-1;+3.
What are the key properties of iridium(3+);9-phenyl-3-pyrazol-1-yl-2H-carbazol-2-ide;bis(9-phenyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide)?
iridium(3+);9-phenyl-3-pyrazol-1-yl-2H-carbazol-2-ide;bis(9-phenyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide) has a molecular weight of 1353.67 g/mol, XLogP of 19.49, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);9-phenyl-3-pyrazol-1-yl-2H-carbazol-2-ide;bis(9-phenyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide) is sourced from PubChem (CID 59348238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).