2-[(4-iodophenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile

C26H19IN2O — CID 126370488

IUPAC2-[(4-iodophenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
SMILESCc1ccc(-c2oc(N=Cc3ccc(I)cc3)c(C#N)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H19IN2O/c1-17-3-9-20(10-4-17)24-23(15-28)26(29-16-19-7-13-22(27)14-8-19)30-25(24)21-11-5-18(2)6-12-21/h3-14,16H,1-2H3
InChIKeyOQAOCTNVAONYAW-UHFFFAOYSA-N
MW502.36 g/mol
LogP7.46
Rot. Bonds4

About 2-[(4-iodophenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile

2-[(4-iodophenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile (PubChem CID 126370488) has the molecular formula C26H19IN2O and a molecular weight of 502.36 g/mol. Its IUPAC name is 2-[(4-iodophenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-iodophenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
PubChem CID126370488
Molecular FormulaC26H19IN2O
Molecular Weight502.36 g/mol
Exact Mass502.05
IUPAC Name2-[(4-iodophenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
SMILESCc1ccc(-c2oc(N=Cc3ccc(I)cc3)c(C#N)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H19IN2O/c1-17-3-9-20(10-4-17)24-23(15-28)26(29-16-19-7-13-22(27)14-8-19)30-25(24)21-11-5-18(2)6-12-21/h3-14,16H,1-2H3
InChIKeyOQAOCTNVAONYAW-UHFFFAOYSA-N
XLogP7.46
TPSA49.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.36
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-iodophenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
The IUPAC name of 2-[(4-iodophenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile (CID 126370488) is 2-[(4-iodophenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile.
What is the SMILES notation for 2-[(4-iodophenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
The canonical SMILES for 2-[(4-iodophenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile is Cc1ccc(-c2oc(N=Cc3ccc(I)cc3)c(C#N)c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(4-iodophenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
The InChIKey is OQAOCTNVAONYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19IN2O/c1-17-3-9-20(10-4-17)24-23(15-28)26(29-16-19-7-13-22(27)14-8-19)30-25(24)21-11-5-18(2)6-12-21/h3-14,16H,1-2H3.
What are the key properties of 2-[(4-iodophenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
2-[(4-iodophenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile has a molecular weight of 502.36 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-iodophenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile is sourced from PubChem (CID 126370488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).