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

C59H60Br2N4O2 — CID 58003955

IUPAC5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)phenanthro[9,10-d]imidazole
SMILESCCCCCCCCC(CCCCCC)Cn1c(-c2ccc(OCCOc3ccc4nc(-c5ccccc5)c(-c5ccccc5)nc4c3)cc2)nc2c3cc(Br)ccc3c3ccc(Br)cc3c21
InChIInChI=1S/C59H60Br2N4O2/c1-3-5-7-9-10-14-20-41(19-13-8-6-4-2)40-65-58-52-38-46(61)28-33-50(52)49-32-27-45(60)37-51(49)57(58)64-59(65)44-25-29-47(30-26-44)66-35-36-67-48-31-34-53-54(39-48)63-56(43-23-17-12-18-24-43)55(62-53)42-21-15-11-16-22-42/h11-12,15-18,21-34,37-39,41H,3-10,13-14,19-20,35-36,40H2,1-2H3
InChIKeyWIXSLUXNKCLOHU-UHFFFAOYSA-N
MW1016.96 g/mol
LogP17.61
Rot. Bonds22

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

5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)phenanthro[9,10-d]imidazole (PubChem CID 58003955) has the molecular formula C59H60Br2N4O2 and a molecular weight of 1016.96 g/mol. Its IUPAC name is 5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)phenanthro[9,10-d]imidazole
PubChem CID58003955
Molecular FormulaC59H60Br2N4O2
Molecular Weight1016.96 g/mol
Exact Mass1014.31
IUPAC Name5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)phenanthro[9,10-d]imidazole
SMILESCCCCCCCCC(CCCCCC)Cn1c(-c2ccc(OCCOc3ccc4nc(-c5ccccc5)c(-c5ccccc5)nc4c3)cc2)nc2c3cc(Br)ccc3c3ccc(Br)cc3c21
InChIInChI=1S/C59H60Br2N4O2/c1-3-5-7-9-10-14-20-41(19-13-8-6-4-2)40-65-58-52-38-46(61)28-33-50(52)49-32-27-45(60)37-51(49)57(58)64-59(65)44-25-29-47(30-26-44)66-35-36-67-48-31-34-53-54(39-48)63-56(43-23-17-12-18-24-43)55(62-53)42-21-15-11-16-22-42/h11-12,15-18,21-34,37-39,41H,3-10,13-14,19-20,35-36,40H2,1-2H3
InChIKeyWIXSLUXNKCLOHU-UHFFFAOYSA-N
XLogP17.61
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.96
LogP ≤ 517.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]-3-(2-hexyldecyl)phenanthro[9,10-d]imidazole?
The IUPAC name of 5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)phenanthro[9,10-d]imidazole (CID 58003955) is 5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)phenanthro[9,10-d]imidazole.
What is the SMILES notation for 5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)phenanthro[9,10-d]imidazole?
The canonical SMILES for 5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)phenanthro[9,10-d]imidazole is CCCCCCCCC(CCCCCC)Cn1c(-c2ccc(OCCOc3ccc4nc(-c5ccccc5)c(-c5ccccc5)nc4c3)cc2)nc2c3cc(Br)ccc3c3ccc(Br)cc3c21.
What is the InChIKey of 5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)phenanthro[9,10-d]imidazole?
The InChIKey is WIXSLUXNKCLOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H60Br2N4O2/c1-3-5-7-9-10-14-20-41(19-13-8-6-4-2)40-65-58-52-38-46(61)28-33-50(52)49-32-27-45(60)37-51(49)57(58)64-59(65)44-25-29-47(30-26-44)66-35-36-67-48-31-34-53-54(39-48)63-56(43-23-17-12-18-24-43)55(62-53)42-21-15-11-16-22-42/h11-12,15-18,21-34,37-39,41H,3-10,13-14,19-20,35-36,40H2,1-2H3.
What are the key properties of 5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)phenanthro[9,10-d]imidazole?
5,10-dibromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)phenanthro[9,10-d]imidazole has a molecular weight of 1016.96 g/mol, XLogP of 17.61, 22 rotatable bonds, 0 hydrogen bond donors, and 6 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]-3-(2-hexyldecyl)phenanthro[9,10-d]imidazole is sourced from PubChem (CID 58003955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).