2,4-ditert-butyl-6-[6-(2'-heptylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium

C48H49IrN4- — CID 166571242

IUPAC2,4-ditert-butyl-6-[6-(2'-heptylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium
SMILESCCCCCCCc1ccc2c(c1)C1(c3ccccc3-c3c[c-]c(-c4ccc(-c5nc(C(C)(C)C)nc(C(C)(C)C)n5)cn4)cc31)c1ccccc1-2.[Ir]
InChIInChI=1S/C48H49N4.Ir/c1-8-9-10-11-12-17-31-22-25-36-34-18-13-15-20-38(34)48(40(36)28-31)39-21-16-14-19-35(39)37-26-23-32(29-41(37)48)42-27-24-33(30-49-42)43-50-44(46(2,3)4)52-45(51-43)47(5,6)7;/h13-16,18-22,24-30H,8-12,17H2,1-7H3;/q-1;
InChIKeyGKEKNZAWSNIAOD-UHFFFAOYSA-N
MW874.16 g/mol
LogP11.85
Rot. Bonds8

About 2,4-ditert-butyl-6-[6-(2'-heptylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium

2,4-ditert-butyl-6-[6-(2'-heptylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium (PubChem CID 166571242) has the molecular formula C48H49IrN4- and a molecular weight of 874.16 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[6-(2'-heptylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[6-(2'-heptylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium
PubChem CID166571242
Molecular FormulaC48H49IrN4-
Molecular Weight874.16 g/mol
Exact Mass874.36
IUPAC Name2,4-ditert-butyl-6-[6-(2'-heptylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium
SMILESCCCCCCCc1ccc2c(c1)C1(c3ccccc3-c3c[c-]c(-c4ccc(-c5nc(C(C)(C)C)nc(C(C)(C)C)n5)cn4)cc31)c1ccccc1-2.[Ir]
InChIInChI=1S/C48H49N4.Ir/c1-8-9-10-11-12-17-31-22-25-36-34-18-13-15-20-38(34)48(40(36)28-31)39-21-16-14-19-35(39)37-26-23-32(29-41(37)48)42-27-24-33(30-49-42)43-50-44(46(2,3)4)52-45(51-43)47(5,6)7;/h13-16,18-22,24-30H,8-12,17H2,1-7H3;/q-1;
InChIKeyGKEKNZAWSNIAOD-UHFFFAOYSA-N
XLogP11.85
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.16
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,4-bis(4-tert-butylphenyl)-6-[6-(7-butylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium
CID 166502162
2-tert-butyl-4-[6-(9,9-dioctyl-3H-fluoren-3-id-2-yl)-3-pyridinyl]-6-naphthalen-1-yl-1,3,5-triazine;iridium
CID 166571149
2-[6-[4-[4,6-bis(4-hexylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)pyrimidine;iridium
CID 58280798
2-tert-butyl-4-cyclohexyl-6-[6-(9,9-dioctylfluoren-2-yl)-3-pyridinyl]-1,3,5-triazine
CID 166571253
2-tert-butyl-4-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-3-pyridinyl]-6-[3-[3-(6-phenylhexyl)phenyl]phenyl]-1,3,5-triazine
CID 166571189
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-6-(3-octylphenyl)-4-(2-phenylphenyl)quinoline;iridium
CID 162471402
2-[6-[4-[4,6-bis(4-hexylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-hexylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156307
2-(4-tert-butylphenyl)-5-(9,9-dihexylfluoren-2-yl)pyridine
CID 122395424
2,4-bis(4-tert-butylphenyl)-6-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-1,3,5-triazine
CID 58412099
2-phenyl-4-(6-phenyl-3-pyridinyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 146633338
2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]-3-(9,9'-spirobi[fluorene]-4'-yl)benzene-6-id-1-yl]-3-pyridinyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine;iridium
CID 140838670
2-[6-[9-(4-hexylphenyl)-7,9-dimethylfluoren-2-yl]-3-pyridinyl]-4,6-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazine
CID 140941428

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[6-(2'-heptylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium?
The IUPAC name of 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) is 2,4-ditert-butyl-6-[6-(2'-heptylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium.
What is the SMILES notation for 2,4-ditert-butyl-6-[6-(2'-heptylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium?
The canonical SMILES for 2,4-ditert-butyl-6-[6-(2'-heptylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium is CCCCCCCc1ccc2c(c1)C1(c3ccccc3-c3c[c-]c(-c4ccc(-c5nc(C(C)(C)C)nc(C(C)(C)C)n5)cn4)cc31)c1ccccc1-2.[Ir].
What is the InChIKey of 2,4-ditert-butyl-6-[6-(2'-heptylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium?
The InChIKey is GKEKNZAWSNIAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49N4.Ir/c1-8-9-10-11-12-17-31-22-25-36-34-18-13-15-20-38(34)48(40(36)28-31)39-21-16-14-19-35(39)37-26-23-32(29-41(37)48)42-27-24-33(30-49-42)43-50-44(46(2,3)4)52-45(51-43)47(5,6)7;/h13-16,18-22,24-30H,8-12,17H2,1-7H3;/q-1;.
What are the key properties of 2,4-ditert-butyl-6-[6-(2'-heptylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium?
2,4-ditert-butyl-6-[6-(2'-heptylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium has a molecular weight of 874.16 g/mol, XLogP of 11.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[6-(2'-heptylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium is sourced from PubChem (CID 166571242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).