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

C98H88IrN9 — CID 58556676

IUPAC9-(2,4-dimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide;iridium(3+);bis(9-(2,4,6-trimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide)
SMILESCc1cc(C)c(-n2ccnc2-c2[c-]cc3c(c2)c2ccccc2n3-c2c(C)cc(C)cc2C)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cc3c(c2)c2ccccc2n3-c2c(C)cc(C)cc2C)c(C)c1.Cc1ccc(-n2c3c[c-]c(-c4nccn4-c4c(C)cc(C)cc4C)cc3c3ccccc32)c(C)c1.[Ir+3]
InChIInChI=1S/2C33H30N3.C32H28N3.Ir/c2*1-20-15-22(3)31(23(4)16-20)35-14-13-34-33(35)26-11-12-30-28(19-26)27-9-7-8-10-29(27)36(30)32-24(5)17-21(2)18-25(32)6;1-20-10-12-28(22(3)16-20)35-29-9-7-6-8-26(29)27-19-25(11-13-30(27)35)32-33-14-15-34(32)31-23(4)17-21(2)18-24(31)5;/h2*7-10,12-19H,1-6H3;6-10,12-19H,1-5H3;/q3*-1;+3
InChIKeyWCKBCPMLBAVQMZ-UHFFFAOYSA-N
MW1584.06 g/mol
LogP24.55
Rot. Bonds9

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

9-(2,4-dimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide;iridium(3+);bis(9-(2,4,6-trimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide) (PubChem CID 58556676) has the molecular formula C98H88IrN9 and a molecular weight of 1584.06 g/mol. Its IUPAC name is 9-(2,4-dimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide;iridium(3+);bis(9-(2,4,6-trimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide).

Molecular Properties

Compound Name9-(2,4-dimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide;iridium(3+);bis(9-(2,4,6-trimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide)
PubChem CID58556676
Molecular FormulaC98H88IrN9
Molecular Weight1584.06 g/mol
Exact Mass1583.68
IUPAC Name9-(2,4-dimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide;iridium(3+);bis(9-(2,4,6-trimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide)
SMILESCc1cc(C)c(-n2ccnc2-c2[c-]cc3c(c2)c2ccccc2n3-c2c(C)cc(C)cc2C)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cc3c(c2)c2ccccc2n3-c2c(C)cc(C)cc2C)c(C)c1.Cc1ccc(-n2c3c[c-]c(-c4nccn4-c4c(C)cc(C)cc4C)cc3c3ccccc32)c(C)c1.[Ir+3]
InChIInChI=1S/2C33H30N3.C32H28N3.Ir/c2*1-20-15-22(3)31(23(4)16-20)35-14-13-34-33(35)26-11-12-30-28(19-26)27-9-7-8-10-29(27)36(30)32-24(5)17-21(2)18-25(32)6;1-20-10-12-28(22(3)16-20)35-29-9-7-6-8-26(29)27-19-25(11-13-30(27)35)32-33-14-15-34(32)31-23(4)17-21(2)18-24(31)5;/h2*7-10,12-19H,1-6H3;6-10,12-19H,1-5H3;/q3*-1;+3
InChIKeyWCKBCPMLBAVQMZ-UHFFFAOYSA-N
XLogP24.55
TPSA68.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001584.06
LogP ≤ 524.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-(2,4-dimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide;iridium(3+);bis(9-(2,4,6-trimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(2,4-dimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide;iridium(3+);bis(9-(2,4,6-trimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide)?
The IUPAC name of 9-(2,4-dimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide;iridium(3+);bis(9-(2,4,6-trimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide) (CID 58556676) is 9-(2,4-dimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide;iridium(3+);bis(9-(2,4,6-trimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide).
What is the SMILES notation for 9-(2,4-dimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide;iridium(3+);bis(9-(2,4,6-trimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide)?
The canonical SMILES for 9-(2,4-dimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide;iridium(3+);bis(9-(2,4,6-trimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide) is Cc1cc(C)c(-n2ccnc2-c2[c-]cc3c(c2)c2ccccc2n3-c2c(C)cc(C)cc2C)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cc3c(c2)c2ccccc2n3-c2c(C)cc(C)cc2C)c(C)c1.Cc1ccc(-n2c3c[c-]c(-c4nccn4-c4c(C)cc(C)cc4C)cc3c3ccccc32)c(C)c1.[Ir+3].
What is the InChIKey of 9-(2,4-dimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide;iridium(3+);bis(9-(2,4,6-trimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide)?
The InChIKey is WCKBCPMLBAVQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H30N3.C32H28N3.Ir/c2*1-20-15-22(3)31(23(4)16-20)35-14-13-34-33(35)26-11-12-30-28(19-26)27-9-7-8-10-29(27)36(30)32-24(5)17-21(2)18-25(32)6;1-20-10-12-28(22(3)16-20)35-29-9-7-6-8-26(29)27-19-25(11-13-30(27)35)32-33-14-15-34(32)31-23(4)17-21(2)18-24(31)5;/h2*7-10,12-19H,1-6H3;6-10,12-19H,1-5H3;/q3*-1;+3.
What are the key properties of 9-(2,4-dimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide;iridium(3+);bis(9-(2,4,6-trimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide)?
9-(2,4-dimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide;iridium(3+);bis(9-(2,4,6-trimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide) has a molecular weight of 1584.06 g/mol, XLogP of 24.55, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-dimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide;iridium(3+);bis(9-(2,4,6-trimethylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide) is sourced from PubChem (CID 58556676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).