3-fluoro-9-[3-fluoro-10-methyl-4-(trifluoromethyl)acenaphthyleno[2,1-b]quinoxalin-9-yl]-10-methyl-4-(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline

C40H18F8N4 — CID 59167634

IUPAC3-fluoro-9-[3-fluoro-10-methyl-4-(trifluoromethyl)acenaphthyleno[2,1-b]quinoxalin-9-yl]-10-methyl-4-(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline
SMILESCc1cc2nc3c(nc2cc1-c1cc2nc4c(nc2cc1C)-c1ccc(F)c2c(C(F)(F)F)ccc-4c12)-c1ccc(C(F)(F)F)c2c(F)ccc-3c12
InChIInChI=1S/C40H18F8N4/c1-15-11-27-29(51-35-17-3-7-23(39(43,44)45)33-25(41)9-5-19(31(17)33)37(35)49-27)13-21(15)22-14-30-28(12-16(22)2)50-38-20-6-10-26(42)34-24(40(46,47)48)8-4-18(32(20)34)36(38)52-30/h3-14H,1-2H3
InChIKeyHNUXGAUGAODEIE-UHFFFAOYSA-N
MW706.60 g/mol
LogP11.77
Rot. Bonds1

About 3-fluoro-9-[3-fluoro-10-methyl-4-(trifluoromethyl)acenaphthyleno[2,1-b]quinoxalin-9-yl]-10-methyl-4-(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline

3-fluoro-9-[3-fluoro-10-methyl-4-(trifluoromethyl)acenaphthyleno[2,1-b]quinoxalin-9-yl]-10-methyl-4-(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline (PubChem CID 59167634) has the molecular formula C40H18F8N4 and a molecular weight of 706.60 g/mol. Its IUPAC name is 3-fluoro-9-[3-fluoro-10-methyl-4-(trifluoromethyl)acenaphthyleno[2,1-b]quinoxalin-9-yl]-10-methyl-4-(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline.

Molecular Properties

Compound Name3-fluoro-9-[3-fluoro-10-methyl-4-(trifluoromethyl)acenaphthyleno[2,1-b]quinoxalin-9-yl]-10-methyl-4-(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline
PubChem CID59167634
Molecular FormulaC40H18F8N4
Molecular Weight706.60 g/mol
Exact Mass706.14
IUPAC Name3-fluoro-9-[3-fluoro-10-methyl-4-(trifluoromethyl)acenaphthyleno[2,1-b]quinoxalin-9-yl]-10-methyl-4-(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline
SMILESCc1cc2nc3c(nc2cc1-c1cc2nc4c(nc2cc1C)-c1ccc(F)c2c(C(F)(F)F)ccc-4c12)-c1ccc(C(F)(F)F)c2c(F)ccc-3c12
InChIInChI=1S/C40H18F8N4/c1-15-11-27-29(51-35-17-3-7-23(39(43,44)45)33-25(41)9-5-19(31(17)33)37(35)49-27)13-21(15)22-14-30-28(12-16(22)2)50-38-20-6-10-26(42)34-24(40(46,47)48)8-4-18(32(20)34)36(38)52-30/h3-14H,1-2H3
InChIKeyHNUXGAUGAODEIE-UHFFFAOYSA-N
XLogP11.77
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.60
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-9-[3-fluoro-10-methyl-4-(trifluoromethyl)acenaphthyleno[2,1-b]quinoxalin-9-yl]-10-methyl-4-(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-9-[3-fluoro-10-methyl-4-(trifluoromethyl)acenaphthyleno[2,1-b]quinoxalin-9-yl]-10-methyl-4-(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline?
The IUPAC name of 3-fluoro-9-[3-fluoro-10-methyl-4-(trifluoromethyl)acenaphthyleno[2,1-b]quinoxalin-9-yl]-10-methyl-4-(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline (CID 59167634) is 3-fluoro-9-[3-fluoro-10-methyl-4-(trifluoromethyl)acenaphthyleno[2,1-b]quinoxalin-9-yl]-10-methyl-4-(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline.
What is the SMILES notation for 3-fluoro-9-[3-fluoro-10-methyl-4-(trifluoromethyl)acenaphthyleno[2,1-b]quinoxalin-9-yl]-10-methyl-4-(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline?
The canonical SMILES for 3-fluoro-9-[3-fluoro-10-methyl-4-(trifluoromethyl)acenaphthyleno[2,1-b]quinoxalin-9-yl]-10-methyl-4-(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline is Cc1cc2nc3c(nc2cc1-c1cc2nc4c(nc2cc1C)-c1ccc(F)c2c(C(F)(F)F)ccc-4c12)-c1ccc(C(F)(F)F)c2c(F)ccc-3c12.
What is the InChIKey of 3-fluoro-9-[3-fluoro-10-methyl-4-(trifluoromethyl)acenaphthyleno[2,1-b]quinoxalin-9-yl]-10-methyl-4-(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline?
The InChIKey is HNUXGAUGAODEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H18F8N4/c1-15-11-27-29(51-35-17-3-7-23(39(43,44)45)33-25(41)9-5-19(31(17)33)37(35)49-27)13-21(15)22-14-30-28(12-16(22)2)50-38-20-6-10-26(42)34-24(40(46,47)48)8-4-18(32(20)34)36(38)52-30/h3-14H,1-2H3.
What are the key properties of 3-fluoro-9-[3-fluoro-10-methyl-4-(trifluoromethyl)acenaphthyleno[2,1-b]quinoxalin-9-yl]-10-methyl-4-(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline?
3-fluoro-9-[3-fluoro-10-methyl-4-(trifluoromethyl)acenaphthyleno[2,1-b]quinoxalin-9-yl]-10-methyl-4-(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline has a molecular weight of 706.60 g/mol, XLogP of 11.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-9-[3-fluoro-10-methyl-4-(trifluoromethyl)acenaphthyleno[2,1-b]quinoxalin-9-yl]-10-methyl-4-(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline is sourced from PubChem (CID 59167634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).