6-(2,6-dimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium

C36H32IrN3O2- — CID 149303676

IUPAC6-(2,6-dimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium
SMILESC=Cc1ccc(CCC(O)=CC(C)=O)cc1.Cc1cccc(C)c1-c1nc2ccc[c-]c2c2nc3ccccc3n12.[Ir]
InChIInChI=1S/C22H16N3.C14H16O2.Ir/c1-14-8-7-9-15(2)20(14)22-23-17-11-4-3-10-16(17)21-24-18-12-5-6-13-19(18)25(21)22;1-3-12-4-6-13(7-5-12)8-9-14(16)10-11(2)15;/h3-9,11-13H,1-2H3;3-7,10,16H,1,8-9H2,2H3;/q-1;;
InChIKeyBNJNFGOTPIYBAF-UHFFFAOYSA-N
MW730.89 g/mol
LogP8.41
Rot. Bonds6

About 6-(2,6-dimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium

6-(2,6-dimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium (PubChem CID 149303676) has the molecular formula C36H32IrN3O2- and a molecular weight of 730.89 g/mol. Its IUPAC name is 6-(2,6-dimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium.

Molecular Properties

Compound Name6-(2,6-dimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium
PubChem CID149303676
Molecular FormulaC36H32IrN3O2-
Molecular Weight730.89 g/mol
Exact Mass731.21
IUPAC Name6-(2,6-dimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium
SMILESC=Cc1ccc(CCC(O)=CC(C)=O)cc1.Cc1cccc(C)c1-c1nc2ccc[c-]c2c2nc3ccccc3n12.[Ir]
InChIInChI=1S/C22H16N3.C14H16O2.Ir/c1-14-8-7-9-15(2)20(14)22-23-17-11-4-3-10-16(17)21-24-18-12-5-6-13-19(18)25(21)22;1-3-12-4-6-13(7-5-12)8-9-14(16)10-11(2)15;/h3-9,11-13H,1-2H3;3-7,10,16H,1,8-9H2,2H3;/q-1;;
InChIKeyBNJNFGOTPIYBAF-UHFFFAOYSA-N
XLogP8.41
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.89
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 147243920
iridium;6-(2-methylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide
CID 140604444
iridium;6-(2-phenylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide
CID 140604477
(Z)-4-hydroxypent-3-en-2-one;iridium;5-phenylbenzimidazolo[1,2-a]benzimidazole
CID 153419325
18-(2,6-dimethylphenyl)-2,9,17,19-tetrazahexacyclo[15.6.1.02,10.03,8.011,16.020,24]tetracosa-1(23),3,5,7,9,11,13,15,18,20(24),21-undecaene
CID 164734168
6-tert-butyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium
CID 140604455
CID 162103608
CID 162103608
3-(4-carbamoyl-1,3-dimethylpyrido[1,2-a]benzimidazol-2-yl)propanoic acid
CID 4737227
3-[2-(2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methylpyrazole;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 59661480
2-methyl-6-(2,4,6-trimethylphenyl)benzimidazolo[1,2-c]quinazoline
CID 70652117
6-tert-butyl-4-methyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium
CID 140604497
(Z)-4-hydroxypent-3-en-2-one;iridium;2,3,7-trimethyl-6-(2H-naphthalen-2-id-1-yl)indolo[2,3-c]quinoline
CID 167354918

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium?
The IUPAC name of 6-(2,6-dimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium (CID 149303676) is 6-(2,6-dimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium.
What is the SMILES notation for 6-(2,6-dimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium?
The canonical SMILES for 6-(2,6-dimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium is C=Cc1ccc(CCC(O)=CC(C)=O)cc1.Cc1cccc(C)c1-c1nc2ccc[c-]c2c2nc3ccccc3n12.[Ir].
What is the InChIKey of 6-(2,6-dimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium?
The InChIKey is BNJNFGOTPIYBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N3.C14H16O2.Ir/c1-14-8-7-9-15(2)20(14)22-23-17-11-4-3-10-16(17)21-24-18-12-5-6-13-19(18)25(21)22;1-3-12-4-6-13(7-5-12)8-9-14(16)10-11(2)15;/h3-9,11-13H,1-2H3;3-7,10,16H,1,8-9H2,2H3;/q-1;;.
What are the key properties of 6-(2,6-dimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium?
6-(2,6-dimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium has a molecular weight of 730.89 g/mol, XLogP of 8.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium is sourced from PubChem (CID 149303676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).