4-(2,4-dichlorophenyl)-10-(4-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C18H9Cl2FN6 — CID 2008537

IUPAC4-(2,4-dichlorophenyl)-10-(4-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESFc1ccc(-n2ncc3c2ncn2nc(-c4ccc(Cl)cc4Cl)nc32)cc1
InChIInChI=1S/C18H9Cl2FN6/c19-10-1-6-13(15(20)7-10)16-24-18-14-8-23-27(12-4-2-11(21)3-5-12)17(14)22-9-26(18)25-16/h1-9H
InChIKeyPQGUZOTUIJHCJE-UHFFFAOYSA-N
MW399.22 g/mol
LogP4.58
Rot. Bonds2

About 4-(2,4-dichlorophenyl)-10-(4-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-(2,4-dichlorophenyl)-10-(4-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 2008537) has the molecular formula C18H9Cl2FN6 and a molecular weight of 399.22 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-10-(4-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-10-(4-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID2008537
Molecular FormulaC18H9Cl2FN6
Molecular Weight399.22 g/mol
Exact Mass398.02
IUPAC Name4-(2,4-dichlorophenyl)-10-(4-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESFc1ccc(-n2ncc3c2ncn2nc(-c4ccc(Cl)cc4Cl)nc32)cc1
InChIInChI=1S/C18H9Cl2FN6/c19-10-1-6-13(15(20)7-10)16-24-18-14-8-23-27(12-4-2-11(21)3-5-12)17(14)22-9-26(18)25-16/h1-9H
InChIKeyPQGUZOTUIJHCJE-UHFFFAOYSA-N
XLogP4.58
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.22
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(2,4-dichlorophenyl)-10-(4-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-10-(4-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-(2,4-dichlorophenyl)-10-(4-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 2008537) is 4-(2,4-dichlorophenyl)-10-(4-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-10-(4-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-(2,4-dichlorophenyl)-10-(4-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Fc1ccc(-n2ncc3c2ncn2nc(-c4ccc(Cl)cc4Cl)nc32)cc1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-10-(4-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is PQGUZOTUIJHCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2FN6/c19-10-1-6-13(15(20)7-10)16-24-18-14-8-23-27(12-4-2-11(21)3-5-12)17(14)22-9-26(18)25-16/h1-9H.
What are the key properties of 4-(2,4-dichlorophenyl)-10-(4-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-(2,4-dichlorophenyl)-10-(4-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 399.22 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-10-(4-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 2008537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).