2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-6-[2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzo[de]isoquinoline-1,3-dione

C52H26F12N4O5 — CID 162462383

IUPAC2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-6-[2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzo[de]isoquinoline-1,3-dione
SMILESNc1ccc(-c2ccc(N3C(=O)c4cccc5c(Oc6ccc7c8c(cccc68)C(=O)N(c6ccc(-c8ccc(N)cc8C(F)(F)F)c(C(F)(F)F)c6)C7=O)ccc(c45)C3=O)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C52H26F12N4O5/c53-49(54,55)37-19-23(65)7-11-27(37)29-13-9-25(21-39(29)51(59,60)61)67-45(69)33-5-1-3-31-41(17-15-35(43(31)33)47(67)71)73-42-18-16-36-44-32(42)4-2-6-34(44)46(70)68(48(36)72)26-10-14-30(40(22-26)52(62,63)64)28-12-8-24(66)20-38(28)50(56,57)58/h1-22H,65-66H2
InChIKeyHFICOOGTJAQPIN-UHFFFAOYSA-N
MW1014.78 g/mol
LogP13.96
Rot. Bonds6

About 2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-6-[2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzo[de]isoquinoline-1,3-dione

2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-6-[2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzo[de]isoquinoline-1,3-dione (PubChem CID 162462383) has the molecular formula C52H26F12N4O5 and a molecular weight of 1014.78 g/mol. Its IUPAC name is 2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-6-[2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-6-[2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzo[de]isoquinoline-1,3-dione
PubChem CID162462383
Molecular FormulaC52H26F12N4O5
Molecular Weight1014.78 g/mol
Exact Mass1014.17
IUPAC Name2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-6-[2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzo[de]isoquinoline-1,3-dione
SMILESNc1ccc(-c2ccc(N3C(=O)c4cccc5c(Oc6ccc7c8c(cccc68)C(=O)N(c6ccc(-c8ccc(N)cc8C(F)(F)F)c(C(F)(F)F)c6)C7=O)ccc(c45)C3=O)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C52H26F12N4O5/c53-49(54,55)37-19-23(65)7-11-27(37)29-13-9-25(21-39(29)51(59,60)61)67-45(69)33-5-1-3-31-41(17-15-35(43(31)33)47(67)71)73-42-18-16-36-44-32(42)4-2-6-34(44)46(70)68(48(36)72)26-10-14-30(40(22-26)52(62,63)64)28-12-8-24(66)20-38(28)50(56,57)58/h1-22H,65-66H2
InChIKeyHFICOOGTJAQPIN-UHFFFAOYSA-N
XLogP13.96
TPSA136.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.78
LogP ≤ 513.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-6-[2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

N-(2,6-Diisopropylphenyl)-6-(4-(1,1,3,3-tetramethylbutyl)phenoxy)-1H-benzo(d,E)isoquinoline-1,3(2H)-dione
CID 58100386
4-methoxy-3-(3-methoxyphenyl)-N-[3-methyl-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide
CID 118063092
6-Amino-2-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]benzo[de]isoquinoline-1,3-dione
CID 90656118
4-methoxy-3-(3-methoxyphenyl)-N-[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]benzamide
CID 145949734
[2-(3-Methylbut-2-enyl)-4-[[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]carbamoyl]phenyl] acetate
CID 145950073
[2-(3-Methylbut-2-enyl)-4-[[3-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]carbamoyl]phenyl] acetate
CID 145953220
4-methoxy-3-(3-methoxyphenyl)-N-[3-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]benzamide
CID 145956294
N-[4-[2-(3-fluorophenyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 145957417
N-[3-[2-(3-fluorophenyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 145958992
4-[3,5-bis(trifluoromethyl)phenoxy]-N-[(2S)-5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 168272814
2-[4-[2-(6-Hexoxynaphthalen-2-yl)ethynyl]phenyl]-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinoline-1,3-dione
CID 102402872
6-(1,1,2,2,3,3,3-Heptafluoropropyl)-2-[4-[2-(6-propoxynaphthalen-2-yl)ethynyl]phenyl]benzo[de]isoquinoline-1,3-dione
CID 102402874

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-6-[2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-6-[2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzo[de]isoquinoline-1,3-dione (CID 162462383) is 2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-6-[2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-6-[2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-6-[2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzo[de]isoquinoline-1,3-dione is Nc1ccc(-c2ccc(N3C(=O)c4cccc5c(Oc6ccc7c8c(cccc68)C(=O)N(c6ccc(-c8ccc(N)cc8C(F)(F)F)c(C(F)(F)F)c6)C7=O)ccc(c45)C3=O)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-6-[2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzo[de]isoquinoline-1,3-dione?
The InChIKey is HFICOOGTJAQPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H26F12N4O5/c53-49(54,55)37-19-23(65)7-11-27(37)29-13-9-25(21-39(29)51(59,60)61)67-45(69)33-5-1-3-31-41(17-15-35(43(31)33)47(67)71)73-42-18-16-36-44-32(42)4-2-6-34(44)46(70)68(48(36)72)26-10-14-30(40(22-26)52(62,63)64)28-12-8-24(66)20-38(28)50(56,57)58/h1-22H,65-66H2.
What are the key properties of 2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-6-[2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzo[de]isoquinoline-1,3-dione?
2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-6-[2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 1014.78 g/mol, XLogP of 13.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-6-[2-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 162462383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).