2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-6-(3-octylphenyl)-4-(2-phenylphenyl)quinoline;iridium

C50H46IrN- — CID 162471402

IUPAC2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-6-(3-octylphenyl)-4-(2-phenylphenyl)quinoline;iridium
SMILESCCCCCCCCc1cccc(-c2ccc3nc(-c4[c-]cc5c(c4)C(C)(C)c4ccccc4-5)cc(-c4ccccc4-c4ccccc4)c3c2)c1.[Ir]
InChIInChI=1S/C50H46N.Ir/c1-4-5-6-7-8-10-18-35-19-17-22-37(31-35)38-28-30-48-45(32-38)44(41-24-14-13-23-40(41)36-20-11-9-12-21-36)34-49(51-48)39-27-29-43-42-25-15-16-26-46(42)50(2,3)47(43)33-39;/h9,11-17,19-26,28-34H,4-8,10,18H2,1-3H3;/q-1;
InChIKeyWYKABXCVCSVPSP-UHFFFAOYSA-N
MW853.14 g/mol
LogP13.91
Rot. Bonds11

About 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-6-(3-octylphenyl)-4-(2-phenylphenyl)quinoline;iridium

2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-6-(3-octylphenyl)-4-(2-phenylphenyl)quinoline;iridium (PubChem CID 162471402) has the molecular formula C50H46IrN- and a molecular weight of 853.14 g/mol. Its IUPAC name is 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-6-(3-octylphenyl)-4-(2-phenylphenyl)quinoline;iridium.

Molecular Properties

Compound Name2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-6-(3-octylphenyl)-4-(2-phenylphenyl)quinoline;iridium
PubChem CID162471402
Molecular FormulaC50H46IrN-
Molecular Weight853.14 g/mol
Exact Mass853.33
IUPAC Name2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-6-(3-octylphenyl)-4-(2-phenylphenyl)quinoline;iridium
SMILESCCCCCCCCc1cccc(-c2ccc3nc(-c4[c-]cc5c(c4)C(C)(C)c4ccccc4-5)cc(-c4ccccc4-c4ccccc4)c3c2)c1.[Ir]
InChIInChI=1S/C50H46N.Ir/c1-4-5-6-7-8-10-18-35-19-17-22-37(31-35)38-28-30-48-45(32-38)44(41-24-14-13-23-40(41)36-20-11-9-12-21-36)34-49(51-48)39-27-29-43-42-25-15-16-26-46(42)50(2,3)47(43)33-39;/h9,11-17,19-26,28-34H,4-8,10,18H2,1-3H3;/q-1;
InChIKeyWYKABXCVCSVPSP-UHFFFAOYSA-N
XLogP13.91
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.14
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenyl-6-[2-[3-(6-phenylhexyl)phenyl]phenyl]quinoline;(Z)-5-hydroxyhept-4-en-3-one;iridium
CID 162471357
(C,N-dimethylcarbonimidoyl)-methylazanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium
CID 162471408
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 162471382
2-(9,9-dimethylfluoren-2-yl)-6-(2,6-dimethylphenyl)-4-[3-(6-phenylhexyl)phenyl]quinoline
CID 161262973
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium;phenyl-[(Z)-4-phenyliminopent-2-en-2-yl]azanide
CID 159163570
2-(3,5-dihexylphenyl)-7,7-dimethyl-6-(9,9'-spirobi[fluorene]-2-yl)indeno[2,1-c]quinoline
CID 167387288
2-[3-(4-hexylphenyl)benzene-6-id-1-yl]-4,6-diphenylquinoline;2-[3-(4-hexylphenyl)benzene-6-id-1-yl]-4-phenyl-6-(trifluoromethyl)quinoline;6-(4-hexylphenyl)-2-[3-(4-hexylphenyl)benzene-6-id-1-yl]-4-phenylquinoline;tris(iridium)
CID 162081785
2-[9,9-bis(5-phenylpentyl)fluoren-2-yl]-4,6-diphenylquinoline
CID 158202817
3-(3-tridecylphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 59621692
2-[4-[3-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]propyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58876393
2-(3-butylphenyl)-4-phenylquinoline
CID 141357650
2,4-ditert-butyl-6-[6-(2'-heptylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium
CID 166571242

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-6-(3-octylphenyl)-4-(2-phenylphenyl)quinoline;iridium?
The IUPAC name of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-6-(3-octylphenyl)-4-(2-phenylphenyl)quinoline;iridium (CID 162471402) is 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-6-(3-octylphenyl)-4-(2-phenylphenyl)quinoline;iridium.
What is the SMILES notation for 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-6-(3-octylphenyl)-4-(2-phenylphenyl)quinoline;iridium?
The canonical SMILES for 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-6-(3-octylphenyl)-4-(2-phenylphenyl)quinoline;iridium is CCCCCCCCc1cccc(-c2ccc3nc(-c4[c-]cc5c(c4)C(C)(C)c4ccccc4-5)cc(-c4ccccc4-c4ccccc4)c3c2)c1.[Ir].
What is the InChIKey of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-6-(3-octylphenyl)-4-(2-phenylphenyl)quinoline;iridium?
The InChIKey is WYKABXCVCSVPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46N.Ir/c1-4-5-6-7-8-10-18-35-19-17-22-37(31-35)38-28-30-48-45(32-38)44(41-24-14-13-23-40(41)36-20-11-9-12-21-36)34-49(51-48)39-27-29-43-42-25-15-16-26-46(42)50(2,3)47(43)33-39;/h9,11-17,19-26,28-34H,4-8,10,18H2,1-3H3;/q-1;.
What are the key properties of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-6-(3-octylphenyl)-4-(2-phenylphenyl)quinoline;iridium?
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-6-(3-octylphenyl)-4-(2-phenylphenyl)quinoline;iridium has a molecular weight of 853.14 g/mol, XLogP of 13.91, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-6-(3-octylphenyl)-4-(2-phenylphenyl)quinoline;iridium is sourced from PubChem (CID 162471402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).