7,8-bis(4-chlorophenyl)-4-methyl-11-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9-triene-3,12-dione

C27H17Cl2F3N6O2 — CID 11261764

IUPAC7,8-bis(4-chlorophenyl)-4-methyl-11-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9-triene-3,12-dione
SMILESCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c3nn(Cc4ccc(C(F)(F)F)cc4)c(=O)n3n2c1=O
InChIInChI=1S/C27H17Cl2F3N6O2/c1-35-25(39)37-23(33-35)21(16-4-10-19(28)11-5-16)22(17-6-12-20(29)13-7-17)24-34-36(26(40)38(24)37)14-15-2-8-18(9-3-15)27(30,31)32/h2-13H,14H2,1H3
InChIKeyKGXIHUSLNSDPDY-UHFFFAOYSA-N
MW585.37 g/mol
LogP5.55
Rot. Bonds4

About 7,8-bis(4-chlorophenyl)-4-methyl-11-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9-triene-3,12-dione

7,8-bis(4-chlorophenyl)-4-methyl-11-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9-triene-3,12-dione (PubChem CID 11261764) has the molecular formula C27H17Cl2F3N6O2 and a molecular weight of 585.37 g/mol. Its IUPAC name is 7,8-bis(4-chlorophenyl)-4-methyl-11-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9-triene-3,12-dione.

Molecular Properties

Compound Name7,8-bis(4-chlorophenyl)-4-methyl-11-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9-triene-3,12-dione
PubChem CID11261764
Molecular FormulaC27H17Cl2F3N6O2
Molecular Weight585.37 g/mol
Exact Mass584.07
IUPAC Name7,8-bis(4-chlorophenyl)-4-methyl-11-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9-triene-3,12-dione
SMILESCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c3nn(Cc4ccc(C(F)(F)F)cc4)c(=O)n3n2c1=O
InChIInChI=1S/C27H17Cl2F3N6O2/c1-35-25(39)37-23(33-35)21(16-4-10-19(28)11-5-16)22(17-6-12-20(29)13-7-17)24-34-36(26(40)38(24)37)14-15-2-8-18(9-3-15)27(30,31)32/h2-13H,14H2,1H3
InChIKeyKGXIHUSLNSDPDY-UHFFFAOYSA-N
XLogP5.55
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.37
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7,8-bis(4-chlorophenyl)-4-methyl-11-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9-triene-3,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,8-bis(4-chlorophenyl)-4-methyl-11-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9-triene-3,12-dione?
The IUPAC name of 7,8-bis(4-chlorophenyl)-4-methyl-11-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9-triene-3,12-dione (CID 11261764) is 7,8-bis(4-chlorophenyl)-4-methyl-11-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9-triene-3,12-dione.
What is the SMILES notation for 7,8-bis(4-chlorophenyl)-4-methyl-11-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9-triene-3,12-dione?
The canonical SMILES for 7,8-bis(4-chlorophenyl)-4-methyl-11-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9-triene-3,12-dione is Cn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c3nn(Cc4ccc(C(F)(F)F)cc4)c(=O)n3n2c1=O.
What is the InChIKey of 7,8-bis(4-chlorophenyl)-4-methyl-11-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9-triene-3,12-dione?
The InChIKey is KGXIHUSLNSDPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2F3N6O2/c1-35-25(39)37-23(33-35)21(16-4-10-19(28)11-5-16)22(17-6-12-20(29)13-7-17)24-34-36(26(40)38(24)37)14-15-2-8-18(9-3-15)27(30,31)32/h2-13H,14H2,1H3.
What are the key properties of 7,8-bis(4-chlorophenyl)-4-methyl-11-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9-triene-3,12-dione?
7,8-bis(4-chlorophenyl)-4-methyl-11-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9-triene-3,12-dione has a molecular weight of 585.37 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-bis(4-chlorophenyl)-4-methyl-11-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9-triene-3,12-dione is sourced from PubChem (CID 11261764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).