1-(3,4-dimethylbenzene-6-id-1-yl)-9,9-dimethyl-2H-fluoren-2-ide;iridium(3+);3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole

C48H34IrNO — CID 153492998

IUPAC1-(3,4-dimethylbenzene-6-id-1-yl)-9,9-dimethyl-2H-fluoren-2-ide;iridium(3+);3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole
SMILESCc1c[c-]c(-c2[c-]ccc3c2C(C)(C)c2ccccc2-3)cc1C.[Ir+3].[c-]1cc2c3ccccc3c3ccccc3c2cc1-c1noc2ccccc12
InChIInChI=1S/C25H14NO.C23H20.Ir/c1-2-9-19-17(7-1)18-8-3-4-10-20(18)23-15-16(13-14-21(19)23)25-22-11-5-6-12-24(22)27-26-25;1-15-12-13-17(14-16(15)2)18-9-7-10-20-19-8-5-6-11-21(19)23(3,4)22(18)20;/h1-12,14-15H;5-8,10-12,14H,1-4H3;/q-1;-2;+3
InChIKeyVWRYXCFEUCLRIT-UHFFFAOYSA-N
MW833.02 g/mol
LogP12.63
Rot. Bonds2

About 1-(3,4-dimethylbenzene-6-id-1-yl)-9,9-dimethyl-2H-fluoren-2-ide;iridium(3+);3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole

1-(3,4-dimethylbenzene-6-id-1-yl)-9,9-dimethyl-2H-fluoren-2-ide;iridium(3+);3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole (PubChem CID 153492998) has the molecular formula C48H34IrNO and a molecular weight of 833.02 g/mol. Its IUPAC name is 1-(3,4-dimethylbenzene-6-id-1-yl)-9,9-dimethyl-2H-fluoren-2-ide;iridium(3+);3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole.

Molecular Properties

Compound Name1-(3,4-dimethylbenzene-6-id-1-yl)-9,9-dimethyl-2H-fluoren-2-ide;iridium(3+);3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole
PubChem CID153492998
Molecular FormulaC48H34IrNO
Molecular Weight833.02 g/mol
Exact Mass833.23
IUPAC Name1-(3,4-dimethylbenzene-6-id-1-yl)-9,9-dimethyl-2H-fluoren-2-ide;iridium(3+);3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole
SMILESCc1c[c-]c(-c2[c-]ccc3c2C(C)(C)c2ccccc2-3)cc1C.[Ir+3].[c-]1cc2c3ccccc3c3ccccc3c2cc1-c1noc2ccccc12
InChIInChI=1S/C25H14NO.C23H20.Ir/c1-2-9-19-17(7-1)18-8-3-4-10-20(18)23-15-16(13-14-21(19)23)25-22-11-5-6-12-24(22)27-26-25;1-15-12-13-17(14-16(15)2)18-9-7-10-20-19-8-5-6-11-21(19)23(3,4)22(18)20;/h1-12,14-15H;5-8,10-12,14H,1-4H3;/q-1;-2;+3
InChIKeyVWRYXCFEUCLRIT-UHFFFAOYSA-N
XLogP12.63
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.02
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

bis(2-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-1-methylimidazole);platinum(2+)
CID 58401458
2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole
CID 155623912
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-(2,6-dimethylphenyl)quinazoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzoxazole
CID 155623945
1-(9,9-dimethylfluoren-2-yl)dibenzofuran
CID 135131462
16,16-dimethyl-5-(4-phenylnaphthalen-1-yl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene
CID 123876471
2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-6-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 134237813
N-(9,9-dimethylfluoren-1-yl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 168788313
2-[3-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenanthren-9-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 170680966
CID 163853617
CID 163853617
3-methyl-2-(2,9,9-trimethylfluoren-1-yl)-[1]benzofuro[2,3-g][1,3]benzoxazol-3-ium
CID 177124559
2-(9,9-dimethylfluoren-1-yl)-4-(3,5-diphenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 135298275
4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)dibenzofuran
CID 118472826

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylbenzene-6-id-1-yl)-9,9-dimethyl-2H-fluoren-2-ide;iridium(3+);3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole?
The IUPAC name of 1-(3,4-dimethylbenzene-6-id-1-yl)-9,9-dimethyl-2H-fluoren-2-ide;iridium(3+);3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole (CID 153492998) is 1-(3,4-dimethylbenzene-6-id-1-yl)-9,9-dimethyl-2H-fluoren-2-ide;iridium(3+);3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole.
What is the SMILES notation for 1-(3,4-dimethylbenzene-6-id-1-yl)-9,9-dimethyl-2H-fluoren-2-ide;iridium(3+);3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole?
The canonical SMILES for 1-(3,4-dimethylbenzene-6-id-1-yl)-9,9-dimethyl-2H-fluoren-2-ide;iridium(3+);3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole is Cc1c[c-]c(-c2[c-]ccc3c2C(C)(C)c2ccccc2-3)cc1C.[Ir+3].[c-]1cc2c3ccccc3c3ccccc3c2cc1-c1noc2ccccc12.
What is the InChIKey of 1-(3,4-dimethylbenzene-6-id-1-yl)-9,9-dimethyl-2H-fluoren-2-ide;iridium(3+);3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole?
The InChIKey is VWRYXCFEUCLRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14NO.C23H20.Ir/c1-2-9-19-17(7-1)18-8-3-4-10-20(18)23-15-16(13-14-21(19)23)25-22-11-5-6-12-24(22)27-26-25;1-15-12-13-17(14-16(15)2)18-9-7-10-20-19-8-5-6-11-21(19)23(3,4)22(18)20;/h1-12,14-15H;5-8,10-12,14H,1-4H3;/q-1;-2;+3.
What are the key properties of 1-(3,4-dimethylbenzene-6-id-1-yl)-9,9-dimethyl-2H-fluoren-2-ide;iridium(3+);3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole?
1-(3,4-dimethylbenzene-6-id-1-yl)-9,9-dimethyl-2H-fluoren-2-ide;iridium(3+);3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole has a molecular weight of 833.02 g/mol, XLogP of 12.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylbenzene-6-id-1-yl)-9,9-dimethyl-2H-fluoren-2-ide;iridium(3+);3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole is sourced from PubChem (CID 153492998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).