iridium(3+);1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(3-phenyl-3H-indol-2-yl)benzene-2-id-1-yl]benzimidazole

C58H38IrN5 — CID 58637656

IUPACiridium(3+);1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(3-phenyl-3H-indol-2-yl)benzene-2-id-1-yl]benzimidazole
SMILES[Ir+3].[c-]1c(C2=Nc3ccccc3C2c2ccccc2)cccc1-c1nc2ccccc2n1-c1ccccc1.[c-]1ccccc1-c1[c-]c(-c2nc3ccccc3n2-c2ccccc2)ccc1
InChIInChI=1S/C33H22N3.C25H16N2.Ir/c1-3-12-23(13-4-1)31-27-18-7-8-19-28(27)34-32(31)24-14-11-15-25(22-24)33-35-29-20-9-10-21-30(29)36(33)26-16-5-2-6-17-26;1-3-10-19(11-4-1)20-12-9-13-21(18-20)25-26-23-16-7-8-17-24(23)27(25)22-14-5-2-6-15-22;/h1-21,31H;1-10,12-17H;/q-1;-2;+3
InChIKeyFXKAEZFEGDJELV-UHFFFAOYSA-N
MW997.19 g/mol
LogP13.72
Rot. Bonds7

About iridium(3+);1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(3-phenyl-3H-indol-2-yl)benzene-2-id-1-yl]benzimidazole

iridium(3+);1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(3-phenyl-3H-indol-2-yl)benzene-2-id-1-yl]benzimidazole (PubChem CID 58637656) has the molecular formula C58H38IrN5 and a molecular weight of 997.19 g/mol. Its IUPAC name is iridium(3+);1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(3-phenyl-3H-indol-2-yl)benzene-2-id-1-yl]benzimidazole.

Molecular Properties

Compound Nameiridium(3+);1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(3-phenyl-3H-indol-2-yl)benzene-2-id-1-yl]benzimidazole
PubChem CID58637656
Molecular FormulaC58H38IrN5
Molecular Weight997.19 g/mol
Exact Mass997.28
IUPAC Nameiridium(3+);1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(3-phenyl-3H-indol-2-yl)benzene-2-id-1-yl]benzimidazole
SMILES[Ir+3].[c-]1c(C2=Nc3ccccc3C2c2ccccc2)cccc1-c1nc2ccccc2n1-c1ccccc1.[c-]1ccccc1-c1[c-]c(-c2nc3ccccc3n2-c2ccccc2)ccc1
InChIInChI=1S/C33H22N3.C25H16N2.Ir/c1-3-12-23(13-4-1)31-27-18-7-8-19-28(27)34-32(31)24-14-11-15-25(22-24)33-35-29-20-9-10-21-30(29)36(33)26-16-5-2-6-17-26;1-3-10-19(11-4-1)20-12-9-13-21(18-20)25-26-23-16-7-8-17-24(23)27(25)22-14-5-2-6-15-22;/h1-21,31H;1-10,12-17H;/q-1;-2;+3
InChIKeyFXKAEZFEGDJELV-UHFFFAOYSA-N
XLogP13.72
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.19
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzimidazolium, tris(1-dodecyl-3-methyl-2-phenyl-, ferricyanide
CID 81692
1,3,5-Tris(phenyl-2-benzimidazolyl)-benzene
CID 21932919
9,9',9''-(5-(4,6-Diphenyl-1,3,5-triazin-2-yl)benzene-1,2,3-triyl)tris(9H-carbazole)
CID 118424868
9,9',9''-(5-(4,6-Diphenyl-1,3,5-triazin-2-yl)benzene-1,2,3-triyl) tris(3,6-dimethyl-9H-carbazole)
CID 122212559
CID 101913111
CID 101913111
2-[3,5-Bis(1-methylbenzimidazol-2-yl)phenyl]-1-methylbenzimidazole
CID 59342697
1-Phenyl-2-[2-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazole
CID 25191911
2-Phenyl-4,6-bis(12-phenylindolo[2,3-a]carbazole11-yl)-1,3,5-triazine
CID 57997065
2-[3,5-bis(4-phenyl-1H-benzimidazol-2-yl)phenyl]-4-phenyl-1H-benzimidazole
CID 66628290
Tris(n-phenylbenzimidazol-2-yl)benzene
CID 66756861
3-(4,6-Diphenyl-1,3,5-triazin-2-yl)-19-phenyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 68232729
4,4'-Bis(1-phenyl-1H-phenanthro[9,10-d]imidazol-2-yl)-1,1'-biphenyl
CID 87409902

Frequently Asked Questions

What is the IUPAC name of iridium(3+);1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(3-phenyl-3H-indol-2-yl)benzene-2-id-1-yl]benzimidazole?
The IUPAC name of iridium(3+);1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(3-phenyl-3H-indol-2-yl)benzene-2-id-1-yl]benzimidazole (CID 58637656) is iridium(3+);1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(3-phenyl-3H-indol-2-yl)benzene-2-id-1-yl]benzimidazole.
What is the SMILES notation for iridium(3+);1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(3-phenyl-3H-indol-2-yl)benzene-2-id-1-yl]benzimidazole?
The canonical SMILES for iridium(3+);1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(3-phenyl-3H-indol-2-yl)benzene-2-id-1-yl]benzimidazole is [Ir+3].[c-]1c(C2=Nc3ccccc3C2c2ccccc2)cccc1-c1nc2ccccc2n1-c1ccccc1.[c-]1ccccc1-c1[c-]c(-c2nc3ccccc3n2-c2ccccc2)ccc1.
What is the InChIKey of iridium(3+);1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(3-phenyl-3H-indol-2-yl)benzene-2-id-1-yl]benzimidazole?
The InChIKey is FXKAEZFEGDJELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N3.C25H16N2.Ir/c1-3-12-23(13-4-1)31-27-18-7-8-19-28(27)34-32(31)24-14-11-15-25(22-24)33-35-29-20-9-10-21-30(29)36(33)26-16-5-2-6-17-26;1-3-10-19(11-4-1)20-12-9-13-21(18-20)25-26-23-16-7-8-17-24(23)27(25)22-14-5-2-6-15-22;/h1-21,31H;1-10,12-17H;/q-1;-2;+3.
What are the key properties of iridium(3+);1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(3-phenyl-3H-indol-2-yl)benzene-2-id-1-yl]benzimidazole?
iridium(3+);1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(3-phenyl-3H-indol-2-yl)benzene-2-id-1-yl]benzimidazole has a molecular weight of 997.19 g/mol, XLogP of 13.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(3-phenyl-3H-indol-2-yl)benzene-2-id-1-yl]benzimidazole is sourced from PubChem (CID 58637656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).