1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methyl-6-phenylimidazo[4,5-c]azaborinine;iridium

C32H35BIrN3- — CID 166043743

IUPAC1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methyl-6-phenylimidazo[4,5-c]azaborinine;iridium
SMILESCc1cccc(C)c1B1c2c(nc(-c3[c-]cccc3)n2-c2c(C(C)C)cccc2C(C)C)C=CN1C.[Ir]
InChIInChI=1S/C32H35BN3.Ir/c1-21(2)26-17-12-18-27(22(3)4)30(26)36-31-28(34-32(36)25-15-9-8-10-16-25)19-20-35(7)33(31)29-23(5)13-11-14-24(29)6;/h8-15,17-22H,1-7H3;/q-1;
InChIKeyFMHVSOVEQHZSJA-UHFFFAOYSA-N
MW664.68 g/mol
LogP6.22
Rot. Bonds5

About 1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methyl-6-phenylimidazo[4,5-c]azaborinine;iridium

1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methyl-6-phenylimidazo[4,5-c]azaborinine;iridium (PubChem CID 166043743) has the molecular formula C32H35BIrN3- and a molecular weight of 664.68 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methyl-6-phenylimidazo[4,5-c]azaborinine;iridium.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methyl-6-phenylimidazo[4,5-c]azaborinine;iridium
PubChem CID166043743
Molecular FormulaC32H35BIrN3-
Molecular Weight664.68 g/mol
Exact Mass665.26
IUPAC Name1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methyl-6-phenylimidazo[4,5-c]azaborinine;iridium
SMILESCc1cccc(C)c1B1c2c(nc(-c3[c-]cccc3)n2-c2c(C(C)C)cccc2C(C)C)C=CN1C.[Ir]
InChIInChI=1S/C32H35BN3.Ir/c1-21(2)26-17-12-18-27(22(3)4)30(26)36-31-28(34-32(36)25-15-9-8-10-16-25)19-20-35(7)33(31)29-23(5)13-11-14-24(29)6;/h8-15,17-22H,1-7H3;/q-1;
InChIKeyFMHVSOVEQHZSJA-UHFFFAOYSA-N
XLogP6.22
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.68
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methylimidazo[4,5-c]azaborinine;iridium
CID 166043807
CID 166043784
CID 166043784
CID 166043799
CID 166043799
1-[2,6-di(propan-2-yl)phenyl]-5-phenyltetrazole;iridium
CID 155613312
12-[2,6-di(propan-2-yl)phenyl]-13-phenyl-16-oxa-12,14-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),13-heptaene;iridium
CID 153300411
1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;5-methyl-6-phenyl-5,7,15-triazaheptacyclo[13.10.1.02,14.03,11.04,8.016,21.022,26]hexacosa-1(25),2(14),3(11),4(8),6,9,12,16,18,20,22(26),23-dodecaene
CID 176796334
4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium
CID 140599983
tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+)
CID 86292659
1,2-bis(2,6-dimethylphenyl)-3-pyridin-2-yl-4H-1,3,2-benzodiazaborol-4-ide;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium
CID 156623127
1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 176751389
CID 176814873
CID 176814873
2-[5-(2,6-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-6-(6-phenyl-2-pyridinyl)phenol;platinum
CID 156666168

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methyl-6-phenylimidazo[4,5-c]azaborinine;iridium?
The IUPAC name of 1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methyl-6-phenylimidazo[4,5-c]azaborinine;iridium (CID 166043743) is 1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methyl-6-phenylimidazo[4,5-c]azaborinine;iridium.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methyl-6-phenylimidazo[4,5-c]azaborinine;iridium?
The canonical SMILES for 1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methyl-6-phenylimidazo[4,5-c]azaborinine;iridium is Cc1cccc(C)c1B1c2c(nc(-c3[c-]cccc3)n2-c2c(C(C)C)cccc2C(C)C)C=CN1C.[Ir].
What is the InChIKey of 1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methyl-6-phenylimidazo[4,5-c]azaborinine;iridium?
The InChIKey is FMHVSOVEQHZSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BN3.Ir/c1-21(2)26-17-12-18-27(22(3)4)30(26)36-31-28(34-32(36)25-15-9-8-10-16-25)19-20-35(7)33(31)29-23(5)13-11-14-24(29)6;/h8-15,17-22H,1-7H3;/q-1;.
What are the key properties of 1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methyl-6-phenylimidazo[4,5-c]azaborinine;iridium?
1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methyl-6-phenylimidazo[4,5-c]azaborinine;iridium has a molecular weight of 664.68 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methyl-6-phenylimidazo[4,5-c]azaborinine;iridium is sourced from PubChem (CID 166043743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).