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

C40H14F12N4 — CID 59167636

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

9-[3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxalin-9-yl]-3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline (PubChem CID 59167636) has the molecular formula C40H14F12N4 and a molecular weight of 778.56 g/mol. Its IUPAC name is 9-[3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxalin-9-yl]-3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline.

Molecular Properties

• Compound Name: 9-[3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxalin-9-yl]-3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline
• PubChem CID: 59167636
• Molecular Formula: C40H14F12N4
• Molecular Weight: 778.56 g/mol
• Exact Mass: 778.10
• IUPAC Name: 9-[3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxalin-9-yl]-3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline
• SMILES: FC(F)(F)c1ccc2c3c(ccc(C(F)(F)F)c13)-c1nc3cc(-c4ccc5nc6c(nc5c4)-c4ccc(C(F)(F)F)c5c(C(F)(F)F)ccc-6c45)ccc3nc1-2
• InChI: InChI=1S/C40H14F12N4/c41-37(42,43)21-7-3-17-29-19(5-9-23(31(21)29)39(47,48)49)35-33(17)53-25-11-1-15(13-27(25)55-35)16-2-12-26-28(14-16)56-36-20-6-10-24(40(50,51)52)32-22(38(44,45)46)8-4-18(30(20)32)34(36)54-26/h1-14H
• InChIKey: MXJYLIKEJRDNTP-UHFFFAOYSA-N
• XLogP: 12.92
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.56
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxalin-9-yl]-3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline?

The IUPAC name of 9-[3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxalin-9-yl]-3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline (CID 59167636) is 9-[3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxalin-9-yl]-3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline.

What is the SMILES notation for 9-[3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxalin-9-yl]-3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline?

The canonical SMILES for 9-[3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxalin-9-yl]-3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline is FC(F)(F)c1ccc2c3c(ccc(C(F)(F)F)c13)-c1nc3cc(-c4ccc5nc6c(nc5c4)-c4ccc(C(F)(F)F)c5c(C(F)(F)F)ccc-6c45)ccc3nc1-2.

What is the InChIKey of 9-[3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxalin-9-yl]-3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline?

The InChIKey is MXJYLIKEJRDNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H14F12N4/c41-37(42,43)21-7-3-17-29-19(5-9-23(31(21)29)39(47,48)49)35-33(17)53-25-11-1-15(13-27(25)55-35)16-2-12-26-28(14-16)56-36-20-6-10-24(40(50,51)52)32-22(38(44,45)46)8-4-18(30(20)32)34(36)54-26/h1-14H.

What are the key properties of 9-[3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxalin-9-yl]-3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline?

9-[3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxalin-9-yl]-3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline has a molecular weight of 778.56 g/mol, XLogP of 12.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxalin-9-yl]-3,4-bis(trifluoromethyl)acenaphthyleno[1,2-b]quinoxaline is sourced from PubChem (CID 59167636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).