2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1,3-benzoxazole

C28H17N3O — CID 102031933

IUPAC2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(-c4nc5c6ccccc6c6ccccc6c5[nH]4)cc3)nc2c1
InChIInChI=1S/C28H17N3O/c1-3-9-21-19(7-1)20-8-2-4-10-22(20)26-25(21)30-27(31-26)17-13-15-18(16-14-17)28-29-23-11-5-6-12-24(23)32-28/h1-16H,(H,30,31)
InChIKeyDZVFPRGNNGKGHN-UHFFFAOYSA-N
MW411.46 g/mol
LogP7.34
Rot. Bonds2

About 2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1,3-benzoxazole

2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1,3-benzoxazole (PubChem CID 102031933) has the molecular formula C28H17N3O and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1,3-benzoxazole
PubChem CID102031933
Molecular FormulaC28H17N3O
Molecular Weight411.46 g/mol
Exact Mass411.14
IUPAC Name2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(-c4nc5c6ccccc6c6ccccc6c5[nH]4)cc3)nc2c1
InChIInChI=1S/C28H17N3O/c1-3-9-21-19(7-1)20-8-2-4-10-22(20)26-25(21)30-27(31-26)17-13-15-18(16-14-17)28-29-23-11-5-6-12-24(23)32-28/h1-16H,(H,30,31)
InChIKeyDZVFPRGNNGKGHN-UHFFFAOYSA-N
XLogP7.34
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-{4-[amino(Imino)methyl]phenyl}-2-Furyl)-1h-Benzimidazole-5-Carboximidamide
CID 459929
4-(5-(Benzo[d]oxazol-2-yl)-1H-benzo[d]imidazol-2-yl)aniline
CID 687466
2-(2-Methyl-1H-benzoimidazol-5-yl)-benzooxazole
CID 831984
US10022387, Example 12
CID 122447522
2-[5-(4-carbamimidoyl-2-methylphenyl)furan-2-yl]-3H-benzimidazole-5-carboximidamide
CID 53325855
US10022387, Example 51
CID 122447498
US10022387, Example 80
CID 122447555
US10022387, Example 60
CID 122447560
N-{4-[5-(1,3-Benzoxazol-2-YL)-1H-1,3-benzodiazol-2-YL]phenyl}-4-nitrobenzamide
CID 4614056
2-[2-(5-carbamimidoyl-1H-benzimidazol-2-yl)benzofuran-5-yl]-1H-benzimidazole-5-carboxamidine
CID 460520
US10596184, Example 54
CID 122447475
US10022387, Example 50
CID 122447479

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1,3-benzoxazole (CID 102031933) is 2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1,3-benzoxazole is c1ccc2oc(-c3ccc(-c4nc5c6ccccc6c6ccccc6c5[nH]4)cc3)nc2c1.
What is the InChIKey of 2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1,3-benzoxazole?
The InChIKey is DZVFPRGNNGKGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3O/c1-3-9-21-19(7-1)20-8-2-4-10-22(20)26-25(21)30-27(31-26)17-13-15-18(16-14-17)28-29-23-11-5-6-12-24(23)32-28/h1-16H,(H,30,31).
What are the key properties of 2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1,3-benzoxazole?
2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1,3-benzoxazole has a molecular weight of 411.46 g/mol, XLogP of 7.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 102031933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).