4-(5,10-diiodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenol

C21H12I2N2O — CID 2846971

IUPAC4-(5,10-diiodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenol
SMILESOc1ccc(-c2nc3c4cc(I)ccc4c4ccc(I)cc4c3[nH]2)cc1
InChIInChI=1S/C21H12I2N2O/c22-12-3-7-15-16-8-4-13(23)10-18(16)20-19(17(15)9-12)24-21(25-20)11-1-5-14(26)6-2-11/h1-10,26H,(H,24,25)
InChIKeyOKYGWRJVOOSZBR-UHFFFAOYSA-N
MW562.15 g/mol
LogP6.45
Rot. Bonds1

About 4-(5,10-diiodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenol

4-(5,10-diiodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenol (PubChem CID 2846971) has the molecular formula C21H12I2N2O and a molecular weight of 562.15 g/mol. Its IUPAC name is 4-(5,10-diiodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenol.

Molecular Properties

Compound Name4-(5,10-diiodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenol
PubChem CID2846971
Molecular FormulaC21H12I2N2O
Molecular Weight562.15 g/mol
Exact Mass561.90
IUPAC Name4-(5,10-diiodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenol
SMILESOc1ccc(-c2nc3c4cc(I)ccc4c4ccc(I)cc4c3[nH]2)cc1
InChIInChI=1S/C21H12I2N2O/c22-12-3-7-15-16-8-4-13(23)10-18(16)20-19(17(15)9-12)24-21(25-20)11-1-5-14(26)6-2-11/h1-10,26H,(H,24,25)
InChIKeyOKYGWRJVOOSZBR-UHFFFAOYSA-N
XLogP6.45
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.15
LogP ≤ 56.45
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 4-(5,10-diiodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenol?
The IUPAC name of 4-(5,10-diiodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenol (CID 2846971) is 4-(5,10-diiodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenol.
What is the SMILES notation for 4-(5,10-diiodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenol?
The canonical SMILES for 4-(5,10-diiodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenol is Oc1ccc(-c2nc3c4cc(I)ccc4c4ccc(I)cc4c3[nH]2)cc1.
What is the InChIKey of 4-(5,10-diiodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenol?
The InChIKey is OKYGWRJVOOSZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12I2N2O/c22-12-3-7-15-16-8-4-13(23)10-18(16)20-19(17(15)9-12)24-21(25-20)11-1-5-14(26)6-2-11/h1-10,26H,(H,24,25).
What are the key properties of 4-(5,10-diiodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenol?
4-(5,10-diiodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenol has a molecular weight of 562.15 g/mol, XLogP of 6.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,10-diiodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenol is sourced from PubChem (CID 2846971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).