2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine

C36H28IrN2O-2 — CID 59798547

IUPAC2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine
SMILESCC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.COc1c[c-]c(-c2ccccn2)cc1.[Ir]
InChIInChI=1S/C24H18N.C12H10NO.Ir/c1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;1-14-11-7-5-10(6-8-11)12-4-2-3-9-13-12;/h3-10,12-15H,1-2H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyVDAPZDHWGBJRPQ-UHFFFAOYSA-N
MW696.85 g/mol
LogP8.56
Rot. Bonds3

About 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine

2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine (PubChem CID 59798547) has the molecular formula C36H28IrN2O-2 and a molecular weight of 696.85 g/mol. Its IUPAC name is 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Name2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine
PubChem CID59798547
Molecular FormulaC36H28IrN2O-2
Molecular Weight696.85 g/mol
Exact Mass697.18
IUPAC Name2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine
SMILESCC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.COc1c[c-]c(-c2ccccn2)cc1.[Ir]
InChIInChI=1S/C24H18N.C12H10NO.Ir/c1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;1-14-11-7-5-10(6-8-11)12-4-2-3-9-13-12;/h3-10,12-15H,1-2H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyVDAPZDHWGBJRPQ-UHFFFAOYSA-N
XLogP8.56
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Bis[2-(1-isoquinolinyl)phenyl](2,2,6,6-tetramethyl-3,5-heptanedionato)iridium
CID 172907499
iridium;8-methyl-2-(trifluoromethoxy)-4H-benzo[c]phenanthridin-4-ide
CID 57703242
iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;2-phenylpyridine
CID 59859337
iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-phenylpyridine
CID 59859345
10H-benzo[h]quinolin-10-ide;iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline
CID 59859355
2-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium
CID 59859357
iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;3-phenylisoquinoline
CID 59859370
10H-benzo[h]quinolin-10-ide;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
CID 59859371
2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
CID 59859393
10H-benzo[h]quinolin-10-ide;iridium;3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline
CID 59859405
1'-[4-[1-(4-Fluorophenyl)indol-3-yl]butyl]spiro[isochromene-3,4'-piperidine]
CID 88453118
2-(4-Tert-butylbenzene-6-id-1-yl)pyridine;bis(iridium);1-phenylisoquinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 158055080

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine?
The IUPAC name of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine (CID 59798547) is 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine.
What is the SMILES notation for 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine?
The canonical SMILES for 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine is CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.COc1c[c-]c(-c2ccccn2)cc1.[Ir].
What is the InChIKey of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine?
The InChIKey is VDAPZDHWGBJRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N.C12H10NO.Ir/c1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;1-14-11-7-5-10(6-8-11)12-4-2-3-9-13-12;/h3-10,12-15H,1-2H3;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine?
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine has a molecular weight of 696.85 g/mol, XLogP of 8.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;2-(4-methoxybenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 59798547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).