N-[4-(5-iodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]acetamide

C23H16IN3O — CID 1101896

IUPACN-[4-(5-iodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nc3c4cc(I)ccc4c4ccccc4c3[nH]2)cc1
InChIInChI=1S/C23H16IN3O/c1-13(28)25-16-9-6-14(7-10-16)23-26-21-19-5-3-2-4-17(19)18-11-8-15(24)12-20(18)22(21)27-23/h2-12H,1H3,(H,25,28)(H,26,27)
InChIKeyVDULQWZBNMITTG-UHFFFAOYSA-N
MW477.31 g/mol
LogP6.10
Rot. Bonds2

About N-[4-(5-iodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]acetamide

N-[4-(5-iodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]acetamide (PubChem CID 1101896) has the molecular formula C23H16IN3O and a molecular weight of 477.31 g/mol. Its IUPAC name is N-[4-(5-iodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(5-iodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]acetamide
PubChem CID1101896
Molecular FormulaC23H16IN3O
Molecular Weight477.31 g/mol
Exact Mass477.03
IUPAC NameN-[4-(5-iodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nc3c4cc(I)ccc4c4ccccc4c3[nH]2)cc1
InChIInChI=1S/C23H16IN3O/c1-13(28)25-16-9-6-14(7-10-16)23-26-21-19-5-3-2-4-17(19)18-11-8-15(24)12-20(18)22(21)27-23/h2-12H,1H3,(H,25,28)(H,26,27)
InChIKeyVDULQWZBNMITTG-UHFFFAOYSA-N
XLogP6.10
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.31
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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 N-[4-(5-iodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]acetamide?
The IUPAC name of N-[4-(5-iodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]acetamide (CID 1101896) is N-[4-(5-iodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(5-iodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(5-iodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]acetamide is CC(=O)Nc1ccc(-c2nc3c4cc(I)ccc4c4ccccc4c3[nH]2)cc1.
What is the InChIKey of N-[4-(5-iodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]acetamide?
The InChIKey is VDULQWZBNMITTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16IN3O/c1-13(28)25-16-9-6-14(7-10-16)23-26-21-19-5-3-2-4-17(19)18-11-8-15(24)12-20(18)22(21)27-23/h2-12H,1H3,(H,25,28)(H,26,27).
What are the key properties of N-[4-(5-iodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]acetamide?
N-[4-(5-iodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]acetamide has a molecular weight of 477.31 g/mol, XLogP of 6.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-iodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 1101896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).