2-[5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-yl]benzaldehyde

C27H18N2O2 — CID 11732161

IUPAC2-[5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-yl]benzaldehyde
SMILESCn1c(-c2ccc(-c3ccccc3C=O)o2)nc2c3ccccc3c3ccccc3c21
InChIInChI=1S/C27H18N2O2/c1-29-26-22-13-7-5-11-20(22)19-10-4-6-12-21(19)25(26)28-27(29)24-15-14-23(31-24)18-9-3-2-8-17(18)16-30/h2-16H,1H3
InChIKeyCSVOCIMFDGGDLJ-UHFFFAOYSA-N
MW402.45 g/mol
LogP6.62
Rot. Bonds3

About 2-[5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-yl]benzaldehyde

2-[5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-yl]benzaldehyde (PubChem CID 11732161) has the molecular formula C27H18N2O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-yl]benzaldehyde.

Molecular Properties

Compound Name2-[5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-yl]benzaldehyde
PubChem CID11732161
Molecular FormulaC27H18N2O2
Molecular Weight402.45 g/mol
Exact Mass402.14
IUPAC Name2-[5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-yl]benzaldehyde
SMILESCn1c(-c2ccc(-c3ccccc3C=O)o2)nc2c3ccccc3c3ccccc3c21
InChIInChI=1S/C27H18N2O2/c1-29-26-22-13-7-5-11-20(22)19-10-4-6-12-21(19)25(26)28-27(29)24-15-14-23(31-24)18-9-3-2-8-17(18)16-30/h2-16H,1H3
InChIKeyCSVOCIMFDGGDLJ-UHFFFAOYSA-N
XLogP6.62
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-yl]benzaldehyde?
The IUPAC name of 2-[5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-yl]benzaldehyde (CID 11732161) is 2-[5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-yl]benzaldehyde.
What is the SMILES notation for 2-[5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-yl]benzaldehyde?
The canonical SMILES for 2-[5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-yl]benzaldehyde is Cn1c(-c2ccc(-c3ccccc3C=O)o2)nc2c3ccccc3c3ccccc3c21.
What is the InChIKey of 2-[5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-yl]benzaldehyde?
The InChIKey is CSVOCIMFDGGDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O2/c1-29-26-22-13-7-5-11-20(22)19-10-4-6-12-21(19)25(26)28-27(29)24-15-14-23(31-24)18-9-3-2-8-17(18)16-30/h2-16H,1H3.
What are the key properties of 2-[5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-yl]benzaldehyde?
2-[5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-yl]benzaldehyde has a molecular weight of 402.45 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methylphenanthro[9,10-d]imidazol-2-yl)furan-2-yl]benzaldehyde is sourced from PubChem (CID 11732161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).