2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole

C47H33IrN3-2 — CID 59798601

IUPAC2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole
SMILESCC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[Ir].[c-]1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccccn1
InChIInChI=1S/C24H18N.C23H15N2.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;1-3-10-22-19(7-1)20-8-2-4-11-23(20)25(22)18-14-12-17(13-15-18)21-9-5-6-16-24-21;/h3-10,12-15H,1-2H3;1-12,14-16H;/q2*-1;
InChIKeyJWTRDTFYPAGZEL-UHFFFAOYSA-N
MW832.02 g/mol
LogP11.65
Rot. Bonds3

About 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole

2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole (PubChem CID 59798601) has the molecular formula C47H33IrN3-2 and a molecular weight of 832.02 g/mol. Its IUPAC name is 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole.

Molecular Properties

Compound Name2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole
PubChem CID59798601
Molecular FormulaC47H33IrN3-2
Molecular Weight832.02 g/mol
Exact Mass832.23
IUPAC Name2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole
SMILESCC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[Ir].[c-]1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccccn1
InChIInChI=1S/C24H18N.C23H15N2.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;1-3-10-22-19(7-1)20-8-2-4-11-23(20)25(22)18-14-12-17(13-15-18)21-9-5-6-16-24-21;/h3-10,12-15H,1-2H3;1-12,14-16H;/q2*-1;
InChIKeyJWTRDTFYPAGZEL-UHFFFAOYSA-N
XLogP11.65
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.02
LogP ≤ 511.65
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-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium(3+);pentane-2,4-dione
CID 172907496
CID 159558057
CID 159558057
bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine);bis(2-methylpyrido[2,3-b]indol-9-ide);bis(platinum(2+))
CID 176621995
iridium;9-[4-[7'-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenyl]carbazole
CID 58793277
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);5-methyl-2-phenylquinoline;2-phenyl-1H-naphthalen-1-ide;2-phenylpyridine
CID 160979873
3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;iridium;2-(3H-thiophen-3-id-2-yl)pyridine
CID 59798548
2-(3,4-dimethylbenzene-2-id-1-yl)-4-phenylquinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)
CID 158512830
5-benzo[h]quinolin-8-yl-11,11-dimethylindeno[1,2-b]carbazole
CID 118488507
8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775809
9-[7'-[3-(7'-carbazol-9-ylspiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl)-5-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]carbazole;2-[3-[3,5-di(spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium)
CID 159320007
2-[2-(9,9-dimethylfluoren-2-yl)phenyl]-9-naphthalen-2-ylcarbazole
CID 129312240
iridium;2-phenylpyridine;9-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole
CID 21042137

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole?
The IUPAC name of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole (CID 59798601) is 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole.
What is the SMILES notation for 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole?
The canonical SMILES for 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole is CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[Ir].[c-]1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccccn1.
What is the InChIKey of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole?
The InChIKey is JWTRDTFYPAGZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N.C23H15N2.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;1-3-10-22-19(7-1)20-8-2-4-11-23(20)25(22)18-14-12-17(13-15-18)21-9-5-6-16-24-21;/h3-10,12-15H,1-2H3;1-12,14-16H;/q2*-1;.
What are the key properties of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole?
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole has a molecular weight of 832.02 g/mol, XLogP of 11.65, 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;9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole is sourced from PubChem (CID 59798601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).