pentakis(iridium);2-(2-methanidylphenyl)-3,3-dimethylindole;2-(2-methanidylphenyl)-3,3-diphenylindole;2-(2-methanidylphenyl)-3-methyl-3-phenylindole;2'-(2-methanidylphenyl)spiro[cyclohexane-1,3'-indole];2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole

C104H89F3Ir5N5-5 — CID 160512252

IUPACpentakis(iridium);2-(2-methanidylphenyl)-3,3-dimethylindole;2-(2-methanidylphenyl)-3,3-diphenylindole;2-(2-methanidylphenyl)-3-methyl-3-phenylindole;2'-(2-methanidylphenyl)spiro[cyclohexane-1,3'-indole];2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole
SMILES[CH2-]c1cc(C(F)(F)F)ccc1C1=Nc2ccccc2C1(C)C.[CH2-]c1ccccc1C1=Nc2ccccc2C1(C)C.[CH2-]c1ccccc1C1=Nc2ccccc2C1(C)c1ccccc1.[CH2-]c1ccccc1C1=Nc2ccccc2C1(c1ccccc1)c1ccccc1.[CH2-]c1ccccc1C1=Nc2ccccc2C12CCCCC2.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C27H20N.C22H18N.C20H20N.C18H15F3N.C17H16N.5Ir/c1-20-12-8-9-17-23(20)26-27(21-13-4-2-5-14-21,22-15-6-3-7-16-22)24-18-10-11-19-25(24)28-26;1-16-10-6-7-13-18(16)21-22(2,17-11-4-3-5-12-17)19-14-8-9-15-20(19)23-21;1-15-9-3-4-10-16(15)19-20(13-7-2-8-14-20)17-11-5-6-12-18(17)21-19;1-11-10-12(18(19,20)21)8-9-13(11)16-17(2,3)14-6-4-5-7-15(14)22-16;1-12-8-4-5-9-13(12)16-17(2,3)14-10-6-7-11-15(14)18-16;;;;;/h2-19H,1H2;3-15H,1H2,2H3;3-6,9-12H,1-2,7-8,13-14H2;4-10H,1H2,2-3H3;4-11H,1H2,2-3H3;;;;;/q5*-1;;;;;
InChIKeyMIKIDRJCIXMBHF-UHFFFAOYSA-N
MW2426.97 g/mol
LogP26.42
Rot. Bonds8

About pentakis(iridium);2-(2-methanidylphenyl)-3,3-dimethylindole;2-(2-methanidylphenyl)-3,3-diphenylindole;2-(2-methanidylphenyl)-3-methyl-3-phenylindole;2'-(2-methanidylphenyl)spiro[cyclohexane-1,3'-indole];2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole

pentakis(iridium);2-(2-methanidylphenyl)-3,3-dimethylindole;2-(2-methanidylphenyl)-3,3-diphenylindole;2-(2-methanidylphenyl)-3-methyl-3-phenylindole;2'-(2-methanidylphenyl)spiro[cyclohexane-1,3'-indole];2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole (PubChem CID 160512252) has the molecular formula C104H89F3Ir5N5-5 and a molecular weight of 2426.97 g/mol. Its IUPAC name is pentakis(iridium);2-(2-methanidylphenyl)-3,3-dimethylindole;2-(2-methanidylphenyl)-3,3-diphenylindole;2-(2-methanidylphenyl)-3-methyl-3-phenylindole;2'-(2-methanidylphenyl)spiro[cyclohexane-1,3'-indole];2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole.

Molecular Properties

Compound Namepentakis(iridium);2-(2-methanidylphenyl)-3,3-dimethylindole;2-(2-methanidylphenyl)-3,3-diphenylindole;2-(2-methanidylphenyl)-3-methyl-3-phenylindole;2'-(2-methanidylphenyl)spiro[cyclohexane-1,3'-indole];2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole
PubChem CID160512252
Molecular FormulaC104H89F3Ir5N5-5
Molecular Weight2426.97 g/mol
Exact Mass2429.52
IUPAC Namepentakis(iridium);2-(2-methanidylphenyl)-3,3-dimethylindole;2-(2-methanidylphenyl)-3,3-diphenylindole;2-(2-methanidylphenyl)-3-methyl-3-phenylindole;2'-(2-methanidylphenyl)spiro[cyclohexane-1,3'-indole];2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole
SMILES[CH2-]c1cc(C(F)(F)F)ccc1C1=Nc2ccccc2C1(C)C.[CH2-]c1ccccc1C1=Nc2ccccc2C1(C)C.[CH2-]c1ccccc1C1=Nc2ccccc2C1(C)c1ccccc1.[CH2-]c1ccccc1C1=Nc2ccccc2C1(c1ccccc1)c1ccccc1.[CH2-]c1ccccc1C1=Nc2ccccc2C12CCCCC2.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C27H20N.C22H18N.C20H20N.C18H15F3N.C17H16N.5Ir/c1-20-12-8-9-17-23(20)26-27(21-13-4-2-5-14-21,22-15-6-3-7-16-22)24-18-10-11-19-25(24)28-26;1-16-10-6-7-13-18(16)21-22(2,17-11-4-3-5-12-17)19-14-8-9-15-20(19)23-21;1-15-9-3-4-10-16(15)19-20(13-7-2-8-14-20)17-11-5-6-12-18(17)21-19;1-11-10-12(18(19,20)21)8-9-13(11)16-17(2,3)14-6-4-5-7-15(14)22-16;1-12-8-4-5-9-13(12)16-17(2,3)14-10-6-7-11-15(14)18-16;;;;;/h2-19H,1H2;3-15H,1H2,2H3;3-6,9-12H,1-2,7-8,13-14H2;4-10H,1H2,2-3H3;4-11H,1H2,2-3H3;;;;;/q5*-1;;;;;
InChIKeyMIKIDRJCIXMBHF-UHFFFAOYSA-N
XLogP26.42
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002426.97
LogP ≤ 526.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze pentakis(iridium);2-(2-methanidylphenyl)-3,3-dimethylindole;2-(2-methanidylphenyl)-3,3-diphenylindole;2-(2-methanidylphenyl)-3-methyl-3-phenylindole;2'-(2-methanidylphenyl)spiro[cyclohexane-1,3'-indole];2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentakis(iridium);2-(2-methanidylphenyl)-3,3-dimethylindole;2-(2-methanidylphenyl)-3,3-diphenylindole;2-(2-methanidylphenyl)-3-methyl-3-phenylindole;2'-(2-methanidylphenyl)spiro[cyclohexane-1,3'-indole];2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole?
The IUPAC name of pentakis(iridium);2-(2-methanidylphenyl)-3,3-dimethylindole;2-(2-methanidylphenyl)-3,3-diphenylindole;2-(2-methanidylphenyl)-3-methyl-3-phenylindole;2'-(2-methanidylphenyl)spiro[cyclohexane-1,3'-indole];2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole (CID 160512252) is pentakis(iridium);2-(2-methanidylphenyl)-3,3-dimethylindole;2-(2-methanidylphenyl)-3,3-diphenylindole;2-(2-methanidylphenyl)-3-methyl-3-phenylindole;2'-(2-methanidylphenyl)spiro[cyclohexane-1,3'-indole];2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole.
What is the SMILES notation for pentakis(iridium);2-(2-methanidylphenyl)-3,3-dimethylindole;2-(2-methanidylphenyl)-3,3-diphenylindole;2-(2-methanidylphenyl)-3-methyl-3-phenylindole;2'-(2-methanidylphenyl)spiro[cyclohexane-1,3'-indole];2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole?
The canonical SMILES for pentakis(iridium);2-(2-methanidylphenyl)-3,3-dimethylindole;2-(2-methanidylphenyl)-3,3-diphenylindole;2-(2-methanidylphenyl)-3-methyl-3-phenylindole;2'-(2-methanidylphenyl)spiro[cyclohexane-1,3'-indole];2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole is [CH2-]c1cc(C(F)(F)F)ccc1C1=Nc2ccccc2C1(C)C.[CH2-]c1ccccc1C1=Nc2ccccc2C1(C)C.[CH2-]c1ccccc1C1=Nc2ccccc2C1(C)c1ccccc1.[CH2-]c1ccccc1C1=Nc2ccccc2C1(c1ccccc1)c1ccccc1.[CH2-]c1ccccc1C1=Nc2ccccc2C12CCCCC2.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of pentakis(iridium);2-(2-methanidylphenyl)-3,3-dimethylindole;2-(2-methanidylphenyl)-3,3-diphenylindole;2-(2-methanidylphenyl)-3-methyl-3-phenylindole;2'-(2-methanidylphenyl)spiro[cyclohexane-1,3'-indole];2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole?
The InChIKey is MIKIDRJCIXMBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N.C22H18N.C20H20N.C18H15F3N.C17H16N.5Ir/c1-20-12-8-9-17-23(20)26-27(21-13-4-2-5-14-21,22-15-6-3-7-16-22)24-18-10-11-19-25(24)28-26;1-16-10-6-7-13-18(16)21-22(2,17-11-4-3-5-12-17)19-14-8-9-15-20(19)23-21;1-15-9-3-4-10-16(15)19-20(13-7-2-8-14-20)17-11-5-6-12-18(17)21-19;1-11-10-12(18(19,20)21)8-9-13(11)16-17(2,3)14-6-4-5-7-15(14)22-16;1-12-8-4-5-9-13(12)16-17(2,3)14-10-6-7-11-15(14)18-16;;;;;/h2-19H,1H2;3-15H,1H2,2H3;3-6,9-12H,1-2,7-8,13-14H2;4-10H,1H2,2-3H3;4-11H,1H2,2-3H3;;;;;/q5*-1;;;;;.
What are the key properties of pentakis(iridium);2-(2-methanidylphenyl)-3,3-dimethylindole;2-(2-methanidylphenyl)-3,3-diphenylindole;2-(2-methanidylphenyl)-3-methyl-3-phenylindole;2'-(2-methanidylphenyl)spiro[cyclohexane-1,3'-indole];2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole?
pentakis(iridium);2-(2-methanidylphenyl)-3,3-dimethylindole;2-(2-methanidylphenyl)-3,3-diphenylindole;2-(2-methanidylphenyl)-3-methyl-3-phenylindole;2'-(2-methanidylphenyl)spiro[cyclohexane-1,3'-indole];2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole has a molecular weight of 2426.97 g/mol, XLogP of 26.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(iridium);2-(2-methanidylphenyl)-3,3-dimethylindole;2-(2-methanidylphenyl)-3,3-diphenylindole;2-(2-methanidylphenyl)-3-methyl-3-phenylindole;2'-(2-methanidylphenyl)spiro[cyclohexane-1,3'-indole];2-[2-methanidyl-4-(trifluoromethyl)phenyl]-3,3-dimethylindole is sourced from PubChem (CID 160512252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).