10H-benzo[h]quinolin-10-ide;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline

C37H23F3IrN2-2 — CID 59859371

IUPAC10H-benzo[h]quinolin-10-ide;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
SMILESCC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[Ir].[c-]1cccc2ccc3cccnc3c12
InChIInChI=1S/C24H15F3N.C13H8N.Ir/c1-23(24(25,26)27)19-8-4-3-7-17(19)18-12-10-16(14-20(18)23)22-13-11-15-6-2-5-9-21(15)28-22;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;/h2-9,11-14H,1H3;1-5,7-9H;/q2*-1;
InChIKeyZIBKAJZUNATNIB-UHFFFAOYSA-N
MW744.82 g/mol
LogP9.74
Rot. Bonds1

About 10H-benzo[h]quinolin-10-ide;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline

10H-benzo[h]quinolin-10-ide;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline (PubChem CID 59859371) has the molecular formula C37H23F3IrN2-2 and a molecular weight of 744.82 g/mol. Its IUPAC name is 10H-benzo[h]quinolin-10-ide;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline.

Molecular Properties

Compound Name10H-benzo[h]quinolin-10-ide;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
PubChem CID59859371
Molecular FormulaC37H23F3IrN2-2
Molecular Weight744.82 g/mol
Exact Mass745.15
IUPAC Name10H-benzo[h]quinolin-10-ide;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
SMILESCC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[Ir].[c-]1cccc2ccc3cccnc3c12
InChIInChI=1S/C24H15F3N.C13H8N.Ir/c1-23(24(25,26)27)19-8-4-3-7-17(19)18-12-10-16(14-20(18)23)22-13-11-15-6-2-5-9-21(15)28-22;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;/h2-9,11-14H,1H3;1-5,7-9H;/q2*-1;
InChIKeyZIBKAJZUNATNIB-UHFFFAOYSA-N
XLogP9.74
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.82
LogP ≤ 59.74
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

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Frequently Asked Questions

What is the IUPAC name of 10H-benzo[h]quinolin-10-ide;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline?
The IUPAC name of 10H-benzo[h]quinolin-10-ide;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline (CID 59859371) is 10H-benzo[h]quinolin-10-ide;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline.
What is the SMILES notation for 10H-benzo[h]quinolin-10-ide;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline?
The canonical SMILES for 10H-benzo[h]quinolin-10-ide;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline is CC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[Ir].[c-]1cccc2ccc3cccnc3c12.
What is the InChIKey of 10H-benzo[h]quinolin-10-ide;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline?
The InChIKey is ZIBKAJZUNATNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N.C13H8N.Ir/c1-23(24(25,26)27)19-8-4-3-7-17(19)18-12-10-16(14-20(18)23)22-13-11-15-6-2-5-9-21(15)28-22;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;/h2-9,11-14H,1H3;1-5,7-9H;/q2*-1;.
What are the key properties of 10H-benzo[h]quinolin-10-ide;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline?
10H-benzo[h]quinolin-10-ide;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline has a molecular weight of 744.82 g/mol, XLogP of 9.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10H-benzo[h]quinolin-10-ide;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline is sourced from PubChem (CID 59859371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).