6-(2-tert-butyl-N-iodoanilino)dibenzofuran-4-carbonitrile

C23H19IN2O — CID 137416092

IUPAC6-(2-tert-butyl-N-iodoanilino)dibenzofuran-4-carbonitrile
SMILESCC(C)(C)c1ccccc1N(I)c1cccc2c1oc1c(C#N)cccc12
InChIInChI=1S/C23H19IN2O/c1-23(2,3)18-11-4-5-12-19(18)26(24)20-13-7-10-17-16-9-6-8-15(14-25)21(16)27-22(17)20/h4-13H,1-3H3
InChIKeyHGEMOLOLKWPKIP-UHFFFAOYSA-N
MW466.32 g/mol
LogP7.24
Rot. Bonds2

About 6-(2-tert-butyl-N-iodoanilino)dibenzofuran-4-carbonitrile

6-(2-tert-butyl-N-iodoanilino)dibenzofuran-4-carbonitrile (PubChem CID 137416092) has the molecular formula C23H19IN2O and a molecular weight of 466.32 g/mol. Its IUPAC name is 6-(2-tert-butyl-N-iodoanilino)dibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name6-(2-tert-butyl-N-iodoanilino)dibenzofuran-4-carbonitrile
PubChem CID137416092
Molecular FormulaC23H19IN2O
Molecular Weight466.32 g/mol
Exact Mass466.05
IUPAC Name6-(2-tert-butyl-N-iodoanilino)dibenzofuran-4-carbonitrile
SMILESCC(C)(C)c1ccccc1N(I)c1cccc2c1oc1c(C#N)cccc12
InChIInChI=1S/C23H19IN2O/c1-23(2,3)18-11-4-5-12-19(18)26(24)20-13-7-10-17-16-9-6-8-15(14-25)21(16)27-22(17)20/h4-13H,1-3H3
InChIKeyHGEMOLOLKWPKIP-UHFFFAOYSA-N
XLogP7.24
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.32
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-(2-tert-butylphenyl)-6-ethyl-N-iododibenzofuran-4-amine
CID 137416089
6-[N-iodo-2-(trifluoromethoxy)anilino]dibenzofuran-4-carbonitrile
CID 137416461
6-(N-iodo-4-methylanilino)dibenzofuran-4-carbonitrile
CID 137416012
6-[N-methyl-2-(trifluoromethyl)anilino]dibenzofuran-4-carbonitrile
CID 134527975
6-tert-butyl-N-iodo-N-[2-(trifluoromethoxy)phenyl]dibenzofuran-4-amine
CID 137416686
N-iodo-6-propan-2-yl-N-(2-propan-2-ylphenyl)dibenzofuran-4-amine
CID 137416612
2-[iodo-[6-(trifluoromethyl)dibenzothiophen-4-yl]amino]benzonitrile
CID 137416573
6-tert-butyl-N-methyl-N-(2-trimethylsilylphenyl)dibenzofuran-4-amine
CID 140873226
N-iodo-6-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]dibenzofuran-4-amine
CID 137416728
6-tert-butyl-N-(2-ethylphenyl)-N-methyldibenzofuran-4-amine
CID 134527976
6-tert-butyl-N-methyl-N-(2-propan-2-ylphenyl)dibenzofuran-4-amine
CID 134527978
3-tert-butyl-2-methoxybenzonitrile
CID 10397629

Frequently Asked Questions

What is the IUPAC name of 6-(2-tert-butyl-N-iodoanilino)dibenzofuran-4-carbonitrile?
The IUPAC name of 6-(2-tert-butyl-N-iodoanilino)dibenzofuran-4-carbonitrile (CID 137416092) is 6-(2-tert-butyl-N-iodoanilino)dibenzofuran-4-carbonitrile.
What is the SMILES notation for 6-(2-tert-butyl-N-iodoanilino)dibenzofuran-4-carbonitrile?
The canonical SMILES for 6-(2-tert-butyl-N-iodoanilino)dibenzofuran-4-carbonitrile is CC(C)(C)c1ccccc1N(I)c1cccc2c1oc1c(C#N)cccc12.
What is the InChIKey of 6-(2-tert-butyl-N-iodoanilino)dibenzofuran-4-carbonitrile?
The InChIKey is HGEMOLOLKWPKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19IN2O/c1-23(2,3)18-11-4-5-12-19(18)26(24)20-13-7-10-17-16-9-6-8-15(14-25)21(16)27-22(17)20/h4-13H,1-3H3.
What are the key properties of 6-(2-tert-butyl-N-iodoanilino)dibenzofuran-4-carbonitrile?
6-(2-tert-butyl-N-iodoanilino)dibenzofuran-4-carbonitrile has a molecular weight of 466.32 g/mol, XLogP of 7.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-tert-butyl-N-iodoanilino)dibenzofuran-4-carbonitrile is sourced from PubChem (CID 137416092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).