1,3-diphenylphenanthro[9,10-d]imidazol-2-one

C27H18N2O — CID 12809593

IUPAC1,3-diphenylphenanthro[9,10-d]imidazol-2-one
SMILESO=c1n(-c2ccccc2)c2c3ccccc3c3ccccc3c2n1-c1ccccc1
InChIInChI=1S/C27H18N2O/c30-27-28(19-11-3-1-4-12-19)25-23-17-9-7-15-21(23)22-16-8-10-18-24(22)26(25)29(27)20-13-5-2-6-14-20/h1-18H
InChIKeyNRAKYFJUQLXXOC-UHFFFAOYSA-N
MW386.45 g/mol
LogP6.09
Rot. Bonds2

About 1,3-diphenylphenanthro[9,10-d]imidazol-2-one

1,3-diphenylphenanthro[9,10-d]imidazol-2-one (PubChem CID 12809593) has the molecular formula C27H18N2O and a molecular weight of 386.45 g/mol. Its IUPAC name is 1,3-diphenylphenanthro[9,10-d]imidazol-2-one.

Molecular Properties

Compound Name1,3-diphenylphenanthro[9,10-d]imidazol-2-one
PubChem CID12809593
Molecular FormulaC27H18N2O
Molecular Weight386.45 g/mol
Exact Mass386.14
IUPAC Name1,3-diphenylphenanthro[9,10-d]imidazol-2-one
SMILESO=c1n(-c2ccccc2)c2c3ccccc3c3ccccc3c2n1-c1ccccc1
InChIInChI=1S/C27H18N2O/c30-27-28(19-11-3-1-4-12-19)25-23-17-9-7-15-21(23)22-16-8-10-18-24(22)26(25)29(27)20-13-5-2-6-14-20/h1-18H
InChIKeyNRAKYFJUQLXXOC-UHFFFAOYSA-N
XLogP6.09
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diphenylphenanthro[9,10-d]imidazol-2-one?
The IUPAC name of 1,3-diphenylphenanthro[9,10-d]imidazol-2-one (CID 12809593) is 1,3-diphenylphenanthro[9,10-d]imidazol-2-one.
What is the SMILES notation for 1,3-diphenylphenanthro[9,10-d]imidazol-2-one?
The canonical SMILES for 1,3-diphenylphenanthro[9,10-d]imidazol-2-one is O=c1n(-c2ccccc2)c2c3ccccc3c3ccccc3c2n1-c1ccccc1.
What is the InChIKey of 1,3-diphenylphenanthro[9,10-d]imidazol-2-one?
The InChIKey is NRAKYFJUQLXXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O/c30-27-28(19-11-3-1-4-12-19)25-23-17-9-7-15-21(23)22-16-8-10-18-24(22)26(25)29(27)20-13-5-2-6-14-20/h1-18H.
What are the key properties of 1,3-diphenylphenanthro[9,10-d]imidazol-2-one?
1,3-diphenylphenanthro[9,10-d]imidazol-2-one has a molecular weight of 386.45 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenylphenanthro[9,10-d]imidazol-2-one is sourced from PubChem (CID 12809593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).