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

C60H63BrN4O2 — CID 134312388

IUPAC5-bromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)-10-methylphenanthro[9,10-d]imidazole
SMILESCCCCCCCCC(CCCCCC)Cn1c(-c2ccc(OCCOc3ccc4nc(-c5ccccc5)c(-c5ccccc5)nc4c3)cc2)nc2c3cc(C)ccc3c3ccc(Br)cc3c21
InChIInChI=1S/C60H63BrN4O2/c1-4-6-8-10-11-15-21-43(20-14-9-7-5-2)41-65-59-53-39-47(61)29-34-51(53)50-33-26-42(3)38-52(50)58(59)64-60(65)46-27-30-48(31-28-46)66-36-37-67-49-32-35-54-55(40-49)63-57(45-24-18-13-19-25-45)56(62-54)44-22-16-12-17-23-44/h12-13,16-19,22-35,38-40,43H,4-11,14-15,20-21,36-37,41H2,1-3H3
InChIKeyVIQPHZPEUZXREY-UHFFFAOYSA-N
MW952.09 g/mol
LogP17.15
Rot. Bonds22

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

5-bromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)-10-methylphenanthro[9,10-d]imidazole (PubChem CID 134312388) has the molecular formula C60H63BrN4O2 and a molecular weight of 952.09 g/mol. Its IUPAC name is 5-bromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)-10-methylphenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name5-bromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)-10-methylphenanthro[9,10-d]imidazole
PubChem CID134312388
Molecular FormulaC60H63BrN4O2
Molecular Weight952.09 g/mol
Exact Mass950.41
IUPAC Name5-bromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)-10-methylphenanthro[9,10-d]imidazole
SMILESCCCCCCCCC(CCCCCC)Cn1c(-c2ccc(OCCOc3ccc4nc(-c5ccccc5)c(-c5ccccc5)nc4c3)cc2)nc2c3cc(C)ccc3c3ccc(Br)cc3c21
InChIInChI=1S/C60H63BrN4O2/c1-4-6-8-10-11-15-21-43(20-14-9-7-5-2)41-65-59-53-39-47(61)29-34-51(53)50-33-26-42(3)38-52(50)58(59)64-60(65)46-27-30-48(31-28-46)66-36-37-67-49-32-35-54-55(40-49)63-57(45-24-18-13-19-25-45)56(62-54)44-22-16-12-17-23-44/h12-13,16-19,22-35,38-40,43H,4-11,14-15,20-21,36-37,41H2,1-3H3
InChIKeyVIQPHZPEUZXREY-UHFFFAOYSA-N
XLogP17.15
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.09
LogP ≤ 517.15
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-bromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)-10-methylphenanthro[9,10-d]imidazole?
The IUPAC name of 5-bromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)-10-methylphenanthro[9,10-d]imidazole (CID 134312388) is 5-bromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)-10-methylphenanthro[9,10-d]imidazole.
What is the SMILES notation for 5-bromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)-10-methylphenanthro[9,10-d]imidazole?
The canonical SMILES for 5-bromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)-10-methylphenanthro[9,10-d]imidazole is CCCCCCCCC(CCCCCC)Cn1c(-c2ccc(OCCOc3ccc4nc(-c5ccccc5)c(-c5ccccc5)nc4c3)cc2)nc2c3cc(C)ccc3c3ccc(Br)cc3c21.
What is the InChIKey of 5-bromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)-10-methylphenanthro[9,10-d]imidazole?
The InChIKey is VIQPHZPEUZXREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H63BrN4O2/c1-4-6-8-10-11-15-21-43(20-14-9-7-5-2)41-65-59-53-39-47(61)29-34-51(53)50-33-26-42(3)38-52(50)58(59)64-60(65)46-27-30-48(31-28-46)66-36-37-67-49-32-35-54-55(40-49)63-57(45-24-18-13-19-25-45)56(62-54)44-22-16-12-17-23-44/h12-13,16-19,22-35,38-40,43H,4-11,14-15,20-21,36-37,41H2,1-3H3.
What are the key properties of 5-bromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)-10-methylphenanthro[9,10-d]imidazole?
5-bromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)-10-methylphenanthro[9,10-d]imidazole has a molecular weight of 952.09 g/mol, XLogP of 17.15, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-[2-(2,3-diphenylquinoxalin-6-yl)oxyethoxy]phenyl]-3-(2-hexyldecyl)-10-methylphenanthro[9,10-d]imidazole is sourced from PubChem (CID 134312388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).