1-(4-tert-butylbenzene-6-id-1-yl)-3-(4-tert-butylphenyl)-2H-benzimidazol-2-ylium;iridium

C27H30IrN2 — CID 58986766

IUPAC1-(4-tert-butylbenzene-6-id-1-yl)-3-(4-tert-butylphenyl)-2H-benzimidazol-2-ylium;iridium
SMILESCC(C)(C)c1c[c-]c(-n2[cH+]n(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc1.[Ir]
InChIInChI=1S/C27H30N2.Ir/c1-26(2,3)20-11-15-22(16-12-20)28-19-29(25-10-8-7-9-24(25)28)23-17-13-21(14-18-23)27(4,5)6;/h7-17,19H,1-6H3;
InChIKeyHPUVPIPCIZBUPG-UHFFFAOYSA-N
MW574.77 g/mol
LogP7.09
Rot. Bonds2

About 1-(4-tert-butylbenzene-6-id-1-yl)-3-(4-tert-butylphenyl)-2H-benzimidazol-2-ylium;iridium

1-(4-tert-butylbenzene-6-id-1-yl)-3-(4-tert-butylphenyl)-2H-benzimidazol-2-ylium;iridium (PubChem CID 58986766) has the molecular formula C27H30IrN2 and a molecular weight of 574.77 g/mol. Its IUPAC name is 1-(4-tert-butylbenzene-6-id-1-yl)-3-(4-tert-butylphenyl)-2H-benzimidazol-2-ylium;iridium.

Molecular Properties

Compound Name1-(4-tert-butylbenzene-6-id-1-yl)-3-(4-tert-butylphenyl)-2H-benzimidazol-2-ylium;iridium
PubChem CID58986766
Molecular FormulaC27H30IrN2
Molecular Weight574.77 g/mol
Exact Mass575.20
IUPAC Name1-(4-tert-butylbenzene-6-id-1-yl)-3-(4-tert-butylphenyl)-2H-benzimidazol-2-ylium;iridium
SMILESCC(C)(C)c1c[c-]c(-n2[cH+]n(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc1.[Ir]
InChIInChI=1S/C27H30N2.Ir/c1-26(2,3)20-11-15-22(16-12-20)28-19-29(25-10-8-7-9-24(25)28)23-17-13-21(14-18-23)27(4,5)6;/h7-17,19H,1-6H3;
InChIKeyHPUVPIPCIZBUPG-UHFFFAOYSA-N
XLogP7.09
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 57.09
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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Related Compounds

(4-tert-butylbenzene-6-id-1-yl)-bis(4-tert-butylphenyl)phosphane
CID 101398436
4-tert-butyl-N-(4-carbazol-9-ylphenyl)aniline
CID 172632708
3-(4-tert-butylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazine
CID 140758604
1-(4-tert-butylphenyl)-2-chloroindole
CID 91362505
bis(2-(4-tert-butylbenzene-6-id-1-yl)benzotriazole);iridium(3+);pyridine-2-carboxylate
CID 54710936
5-(4-tert-butylphenyl)-10-phenylphenazine
CID 90180989
9-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]carbazole
CID 141209126
2,4-bis(4-tert-butylbenzene-6-id-1-yl)-6-(4-tert-butylphenyl)-1,3,5-triazine;3,6-di(carbazol-9-yl)carbazol-9-ide;gold(3+)
CID 171748805
bis(1-tert-butyl-4-chlorobenzene);hydrate
CID 91871679
[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]-dimethyl-[3-(3-phenyl-2H-benzimidazol-2-ylium-1-yl)benzene-2-id-1-yl]silane;[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]-dimethyl-[3-[3-(trideuteriomethyl)-2H-benzimidazol-2-ylium-1-yl]benzene-2-id-1-yl]silane;platinum
CID 161039001
CID 171375456
CID 171375456
13,32-bis(4-tert-butylphenyl)-2,13,21,32-tetrazaundecacyclo[19.17.1.12,16.03,15.06,14.07,12.022,34.025,33.026,31.035,39.020,40]tetraconta-1(38),3(15),4,6(14),7,9,11,16(40),17,19,22(34),23,25(33),26,28,30,35(39),36-octadecaene
CID 171595199

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylbenzene-6-id-1-yl)-3-(4-tert-butylphenyl)-2H-benzimidazol-2-ylium;iridium?
The IUPAC name of 1-(4-tert-butylbenzene-6-id-1-yl)-3-(4-tert-butylphenyl)-2H-benzimidazol-2-ylium;iridium (CID 58986766) is 1-(4-tert-butylbenzene-6-id-1-yl)-3-(4-tert-butylphenyl)-2H-benzimidazol-2-ylium;iridium.
What is the SMILES notation for 1-(4-tert-butylbenzene-6-id-1-yl)-3-(4-tert-butylphenyl)-2H-benzimidazol-2-ylium;iridium?
The canonical SMILES for 1-(4-tert-butylbenzene-6-id-1-yl)-3-(4-tert-butylphenyl)-2H-benzimidazol-2-ylium;iridium is CC(C)(C)c1c[c-]c(-n2[cH+]n(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc1.[Ir].
What is the InChIKey of 1-(4-tert-butylbenzene-6-id-1-yl)-3-(4-tert-butylphenyl)-2H-benzimidazol-2-ylium;iridium?
The InChIKey is HPUVPIPCIZBUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2.Ir/c1-26(2,3)20-11-15-22(16-12-20)28-19-29(25-10-8-7-9-24(25)28)23-17-13-21(14-18-23)27(4,5)6;/h7-17,19H,1-6H3;.
What are the key properties of 1-(4-tert-butylbenzene-6-id-1-yl)-3-(4-tert-butylphenyl)-2H-benzimidazol-2-ylium;iridium?
1-(4-tert-butylbenzene-6-id-1-yl)-3-(4-tert-butylphenyl)-2H-benzimidazol-2-ylium;iridium has a molecular weight of 574.77 g/mol, XLogP of 7.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylbenzene-6-id-1-yl)-3-(4-tert-butylphenyl)-2H-benzimidazol-2-ylium;iridium is sourced from PubChem (CID 58986766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).