5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-1H-phenanthro[9,10-d]imidazole

C43H28Br2N4O2 — CID 58003954

IUPAC5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-1H-phenanthro[9,10-d]imidazole
SMILESBrc1ccc2c3ccc(Br)cc3c3[nH]c(-c4ccc(OCCOc5ccc6nc(-c7ccccc7)c(-c7ccccc7)nc6c5)cc4)nc3c2c1
InChIInChI=1S/C43H28Br2N4O2/c44-29-13-18-33-34-19-14-30(45)24-36(34)42-41(35(33)23-29)48-43(49-42)28-11-15-31(16-12-28)50-21-22-51-32-17-20-37-38(25-32)47-40(27-9-5-2-6-10-27)39(46-37)26-7-3-1-4-8-26/h1-20,23-25H,21-22H2,(H,48,49)
InChIKeyWDGRESXJHWIRKR-UHFFFAOYSA-N
MW792.53 g/mol
LogP11.80
Rot. Bonds8

About 5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-1H-phenanthro[9,10-d]imidazole

5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-1H-phenanthro[9,10-d]imidazole (PubChem CID 58003954) has the molecular formula C43H28Br2N4O2 and a molecular weight of 792.53 g/mol. Its IUPAC name is 5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-1H-phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-1H-phenanthro[9,10-d]imidazole
PubChem CID58003954
Molecular FormulaC43H28Br2N4O2
Molecular Weight792.53 g/mol
Exact Mass790.06
IUPAC Name5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-1H-phenanthro[9,10-d]imidazole
SMILESBrc1ccc2c3ccc(Br)cc3c3[nH]c(-c4ccc(OCCOc5ccc6nc(-c7ccccc7)c(-c7ccccc7)nc6c5)cc4)nc3c2c1
InChIInChI=1S/C43H28Br2N4O2/c44-29-13-18-33-34-19-14-30(45)24-36(34)42-41(35(33)23-29)48-43(49-42)28-11-15-31(16-12-28)50-21-22-51-32-17-20-37-38(25-32)47-40(27-9-5-2-6-10-27)39(46-37)26-7-3-1-4-8-26/h1-20,23-25H,21-22H2,(H,48,49)
InChIKeyWDGRESXJHWIRKR-UHFFFAOYSA-N
XLogP11.80
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.53
LogP ≤ 511.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-1H-phenanthro[9,10-d]imidazole?
The IUPAC name of 5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-1H-phenanthro[9,10-d]imidazole (CID 58003954) is 5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-1H-phenanthro[9,10-d]imidazole.
What is the SMILES notation for 5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-1H-phenanthro[9,10-d]imidazole?
The canonical SMILES for 5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-1H-phenanthro[9,10-d]imidazole is Brc1ccc2c3ccc(Br)cc3c3[nH]c(-c4ccc(OCCOc5ccc6nc(-c7ccccc7)c(-c7ccccc7)nc6c5)cc4)nc3c2c1.
What is the InChIKey of 5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-1H-phenanthro[9,10-d]imidazole?
The InChIKey is WDGRESXJHWIRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28Br2N4O2/c44-29-13-18-33-34-19-14-30(45)24-36(34)42-41(35(33)23-29)48-43(49-42)28-11-15-31(16-12-28)50-21-22-51-32-17-20-37-38(25-32)47-40(27-9-5-2-6-10-27)39(46-37)26-7-3-1-4-8-26/h1-20,23-25H,21-22H2,(H,48,49).
What are the key properties of 5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-1H-phenanthro[9,10-d]imidazole?
5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-1H-phenanthro[9,10-d]imidazole has a molecular weight of 792.53 g/mol, XLogP of 11.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-1H-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 58003954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).