8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine

C47H38IrN2-2 — CID 176775809

IUPAC8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
SMILESCC(C)(C)c1ccc2c(ccc3c4ccnc(-c5[c-]cc6c(c5)C(C)(C)c5ccccc5-6)c4ccc23)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C36H30N.C11H8N.Ir/c1-35(2,3)24-12-15-25-22(20-24)10-13-27-26(25)16-17-31-28(27)18-19-37-34(31)23-11-14-30-29-8-6-7-9-32(29)36(4,5)33(30)21-23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-10,12-21H,1-5H3;1-6,8-9H;/q2*-1;
InChIKeyYZACOAFPUOFOIJ-UHFFFAOYSA-N
MW823.05 g/mol
LogP12.16
Rot. Bonds2

About 8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine

8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine (PubChem CID 176775809) has the molecular formula C47H38IrN2-2 and a molecular weight of 823.05 g/mol. Its IUPAC name is 8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine.

Molecular Properties

Compound Name8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
PubChem CID176775809
Molecular FormulaC47H38IrN2-2
Molecular Weight823.05 g/mol
Exact Mass823.27
IUPAC Name8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
SMILESCC(C)(C)c1ccc2c(ccc3c4ccnc(-c5[c-]cc6c(c5)C(C)(C)c5ccccc5-6)c4ccc23)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C36H30N.C11H8N.Ir/c1-35(2,3)24-12-15-25-22(20-24)10-13-27-26(25)16-17-31-28(27)18-19-37-34(31)23-11-14-30-29-8-6-7-9-32(29)36(4,5)33(30)21-23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-10,12-21H,1-5H3;1-6,8-9H;/q2*-1;
InChIKeyYZACOAFPUOFOIJ-UHFFFAOYSA-N
XLogP12.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.05
LogP ≤ 512.16
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

1-(7-tert-butyl-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775812
5-(3,5-ditert-butylphenyl)-2-phenylpyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium
CID 176775831
1-(7-fluoro-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775744
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium
CID 176775894
8-tert-butyl-4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(9,9-dimethyl-2H-fluoren-2-id-3-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid);4-spiro[2H-fluoren-2-ide-9,9'-fluorene]-3-ylbenzo[f]isoquinoline
CID 162112410
8-tert-butyl-1-(2H-dibenzothiophen-2-id-3-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775747
bis(4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinoline);4-(9,9-dimethylfluoren-2-yl)benzo[f]isoquinolin-3-ium;bis(iridium);bis(2-phenylpyridine);2-phenylpyridin-1-ium
CID 157474102
CID 159558057
CID 159558057
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;4-hydroxypent-3-en-2-one;bis(iridium);4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine
CID 159047004
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
4-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium
CID 168745084
1-(2H-dibenzofuran-2-id-3-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775895

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine?
The IUPAC name of 8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine (CID 176775809) is 8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine.
What is the SMILES notation for 8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine?
The canonical SMILES for 8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine is CC(C)(C)c1ccc2c(ccc3c4ccnc(-c5[c-]cc6c(c5)C(C)(C)c5ccccc5-6)c4ccc23)c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine?
The InChIKey is YZACOAFPUOFOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N.C11H8N.Ir/c1-35(2,3)24-12-15-25-22(20-24)10-13-27-26(25)16-17-31-28(27)18-19-37-34(31)23-11-14-30-29-8-6-7-9-32(29)36(4,5)33(30)21-23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-10,12-21H,1-5H3;1-6,8-9H;/q2*-1;.
What are the key properties of 8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine?
8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine has a molecular weight of 823.05 g/mol, XLogP of 12.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine is sourced from PubChem (CID 176775809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).