1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium

C26H26IrN- — CID 166502136

IUPAC1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium
SMILESCC(C)(C)c1ccc(-c2cccc(-c3nccc4ccccc34)c2)cc1.[CH3-].[Ir]
InChIInChI=1S/C25H23N.CH3.Ir/c1-25(2,3)22-13-11-18(12-14-22)20-8-6-9-21(17-20)24-23-10-5-4-7-19(23)15-16-26-24;;/h4-17H,1-3H3;1H3;/q;-1;
InChIKeyURBHZIMMAUVUCA-UHFFFAOYSA-N
MW544.72 g/mol
LogP7.31
Rot. Bonds2

About 1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium

1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium (PubChem CID 166502136) has the molecular formula C26H26IrN- and a molecular weight of 544.72 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium
PubChem CID166502136
Molecular FormulaC26H26IrN-
Molecular Weight544.72 g/mol
Exact Mass545.17
IUPAC Name1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium
SMILESCC(C)(C)c1ccc(-c2cccc(-c3nccc4ccccc34)c2)cc1.[CH3-].[Ir]
InChIInChI=1S/C25H23N.CH3.Ir/c1-25(2,3)22-13-11-18(12-14-22)20-8-6-9-21(17-20)24-23-10-5-4-7-19(23)15-16-26-24;;/h4-17H,1-3H3;1H3;/q;-1;
InChIKeyURBHZIMMAUVUCA-UHFFFAOYSA-N
XLogP7.31
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(3-isoquinolin-1-ylphenyl)phenyl]carbazole
CID 59512962
6-tert-butyl-1-[3-[7-(6-tert-butylisoquinolin-1-yl)naphthalen-1-yl]phenyl]isoquinoline
CID 155643331
carbanide;iridium;1-phenylisoquinoline
CID 166502152
1-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786417
1-[3-[7-(3-isoquinolin-1-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]isoquinoline
CID 58881218
1-[3-[4-(3,5-diphenylphenyl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-2-yl]phenyl]isoquinoline
CID 140786241
CID 22917034
CID 22917034
1-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]isoquinoline
CID 122426440
29-azaheptacyclo[21.6.2.12,6.17,11.112,16.017,22.026,30]tetratriaconta-1(29),2,4,6(34),7,9,11(33),12(32),13,15,17,19,21,23(31),24,26(30),27-heptadecaene
CID 171043591
1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline
CID 53488142
1-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]isoquinoline
CID 90401606
1-[4-[3-(4-isoquinolin-1-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]isoquinoline
CID 163990353

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium?
The IUPAC name of 1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium (CID 166502136) is 1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium.
What is the SMILES notation for 1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium?
The canonical SMILES for 1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium is CC(C)(C)c1ccc(-c2cccc(-c3nccc4ccccc34)c2)cc1.[CH3-].[Ir].
What is the InChIKey of 1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium?
The InChIKey is URBHZIMMAUVUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N.CH3.Ir/c1-25(2,3)22-13-11-18(12-14-22)20-8-6-9-21(17-20)24-23-10-5-4-7-19(23)15-16-26-24;;/h4-17H,1-3H3;1H3;/q;-1;.
What are the key properties of 1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium?
1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium has a molecular weight of 544.72 g/mol, XLogP of 7.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium is sourced from PubChem (CID 166502136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).