6-[2-[3,4-bis(2-fluorophenyl)-2,5-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-ylidene]ethyl]-2,3-diphenylquinoxaline

C39H24F2N4 — CID 118501050

IUPAC6-[2-[3,4-bis(2-fluorophenyl)-2,5-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-ylidene]ethyl]-2,3-diphenylquinoxaline
SMILESFc1ccccc1-c1nc2c(nc1-c1ccccc1F)C2=CCc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C39H24F2N4/c40-30-17-9-7-15-27(30)36-37(28-16-8-10-18-31(28)41)45-39-29(38(39)44-36)21-19-24-20-22-32-33(23-24)43-35(26-13-5-2-6-14-26)34(42-32)25-11-3-1-4-12-25/h1-18,20-23H,19H2
InChIKeyIFPCKTGAOKYNAO-UHFFFAOYSA-N
MW586.65 g/mol
LogP9.35
Rot. Bonds6

About 6-[2-[3,4-bis(2-fluorophenyl)-2,5-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-ylidene]ethyl]-2,3-diphenylquinoxaline

6-[2-[3,4-bis(2-fluorophenyl)-2,5-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-ylidene]ethyl]-2,3-diphenylquinoxaline (PubChem CID 118501050) has the molecular formula C39H24F2N4 and a molecular weight of 586.65 g/mol. Its IUPAC name is 6-[2-[3,4-bis(2-fluorophenyl)-2,5-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-ylidene]ethyl]-2,3-diphenylquinoxaline.

Molecular Properties

Compound Name6-[2-[3,4-bis(2-fluorophenyl)-2,5-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-ylidene]ethyl]-2,3-diphenylquinoxaline
PubChem CID118501050
Molecular FormulaC39H24F2N4
Molecular Weight586.65 g/mol
Exact Mass586.20
IUPAC Name6-[2-[3,4-bis(2-fluorophenyl)-2,5-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-ylidene]ethyl]-2,3-diphenylquinoxaline
SMILESFc1ccccc1-c1nc2c(nc1-c1ccccc1F)C2=CCc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C39H24F2N4/c40-30-17-9-7-15-27(30)36-37(28-16-8-10-18-31(28)41)45-39-29(38(39)44-36)21-19-24-20-22-32-33(23-24)43-35(26-13-5-2-6-14-26)34(42-32)25-11-3-1-4-12-25/h1-18,20-23H,19H2
InChIKeyIFPCKTGAOKYNAO-UHFFFAOYSA-N
XLogP9.35
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.65
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2,3-diphenylquinoxalin-6-yl)methyl]-2,3-diphenylquinoxaline
CID 3106562
6-fluoro-2,3-diphenylquinoxaline
CID 3700648
2-[3,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-6-(fluoromethyl)-3-phenylquinoxaline
CID 118672012
2-phenyl-3-(2,4,6-trifluorophenyl)quinoxaline
CID 71729474
2-(2-fluorophenyl)-6-[3-(2-fluorophenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxaline;2-(3-fluorophenyl)-6-[3-(3-fluorophenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxaline;2-(4-fluorophenyl)-6-[3-(4-fluorophenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxaline;3-(2-fluorophenyl)-6-[3-(2-fluorophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline;3-(3-fluorophenyl)-6-[3-(3-fluorophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline;3-(4-fluorophenyl)-6-[3-(4-fluorophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline;2-phenyl-6-[3-phenyl-2-[3-(trifluoromethyl)phenyl]quinoxalin-6-yl]-3-[3-(trifluoromethyl)phenyl]quinoxaline;2-phenyl-6-[3-phenyl-2-[4-(trifluoromethyl)phenyl]quinoxalin-6-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
CID 158181187
2,3-diphenyl-6-[2-phenyl-3-[2-(trifluoromethyl)phenyl]quinoxalin-6-yl]quinoxaline
CID 59800544
6-chloro-3-(4-chlorophenyl)-2-phenylquinoxaline
CID 132520838
[4-(6,7-dichloro-3-phenylquinoxalin-2-yl)phenyl]methanamine
CID 58524219
4-(7-chloro-3-phenylquinoxalin-2-yl)phenol
CID 136805911
6,7-dimethyl-2-phenyl-3-(2,4,6-trifluorophenyl)quinoxaline
CID 71729476
2-[[4-(6-isocyano-3-phenylquinoxalin-2-yl)phenyl]methyl]isoindole-1,3-dione
CID 58524152
6-chloro-4-(2-fluorophenyl)-3-methyl-2-phenylquinoline
CID 8966968

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3,4-bis(2-fluorophenyl)-2,5-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-ylidene]ethyl]-2,3-diphenylquinoxaline?
The IUPAC name of 6-[2-[3,4-bis(2-fluorophenyl)-2,5-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-ylidene]ethyl]-2,3-diphenylquinoxaline (CID 118501050) is 6-[2-[3,4-bis(2-fluorophenyl)-2,5-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-ylidene]ethyl]-2,3-diphenylquinoxaline.
What is the SMILES notation for 6-[2-[3,4-bis(2-fluorophenyl)-2,5-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-ylidene]ethyl]-2,3-diphenylquinoxaline?
The canonical SMILES for 6-[2-[3,4-bis(2-fluorophenyl)-2,5-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-ylidene]ethyl]-2,3-diphenylquinoxaline is Fc1ccccc1-c1nc2c(nc1-c1ccccc1F)C2=CCc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1.
What is the InChIKey of 6-[2-[3,4-bis(2-fluorophenyl)-2,5-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-ylidene]ethyl]-2,3-diphenylquinoxaline?
The InChIKey is IFPCKTGAOKYNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24F2N4/c40-30-17-9-7-15-27(30)36-37(28-16-8-10-18-31(28)41)45-39-29(38(39)44-36)21-19-24-20-22-32-33(23-24)43-35(26-13-5-2-6-14-26)34(42-32)25-11-3-1-4-12-25/h1-18,20-23H,19H2.
What are the key properties of 6-[2-[3,4-bis(2-fluorophenyl)-2,5-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-ylidene]ethyl]-2,3-diphenylquinoxaline?
6-[2-[3,4-bis(2-fluorophenyl)-2,5-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-ylidene]ethyl]-2,3-diphenylquinoxaline has a molecular weight of 586.65 g/mol, XLogP of 9.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3,4-bis(2-fluorophenyl)-2,5-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-ylidene]ethyl]-2,3-diphenylquinoxaline is sourced from PubChem (CID 118501050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).