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

C20H14Cl2N6 — CID 3684772

IUPAC5-(3,4-dichlorophenyl)-10-(3,4-dimethylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccc(-n2ncc3c2ncn2c(-c4ccc(Cl)c(Cl)c4)nnc32)cc1C
InChIInChI=1S/C20H14Cl2N6/c1-11-3-5-14(7-12(11)2)28-19-15(9-24-28)20-26-25-18(27(20)10-23-19)13-4-6-16(21)17(22)8-13/h3-10H,1-2H3
InChIKeyCSQOKEUJVJBEMW-UHFFFAOYSA-N
MW409.28 g/mol
LogP5.05
Rot. Bonds2

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

5-(3,4-dichlorophenyl)-10-(3,4-dimethylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 3684772) has the molecular formula C20H14Cl2N6 and a molecular weight of 409.28 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-10-(3,4-dimethylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-10-(3,4-dimethylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID3684772
Molecular FormulaC20H14Cl2N6
Molecular Weight409.28 g/mol
Exact Mass408.07
IUPAC Name5-(3,4-dichlorophenyl)-10-(3,4-dimethylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccc(-n2ncc3c2ncn2c(-c4ccc(Cl)c(Cl)c4)nnc32)cc1C
InChIInChI=1S/C20H14Cl2N6/c1-11-3-5-14(7-12(11)2)28-19-15(9-24-28)20-26-25-18(27(20)10-23-19)13-4-6-16(21)17(22)8-13/h3-10H,1-2H3
InChIKeyCSQOKEUJVJBEMW-UHFFFAOYSA-N
XLogP5.05
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.28
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(3,4-dichlorophenyl)-10-(3,4-dimethylphenyl)-3,4,6,8,10,11-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 5-(3,4-dichlorophenyl)-10-(3,4-dimethylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 5-(3,4-dichlorophenyl)-10-(3,4-dimethylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 3684772) is 5-(3,4-dichlorophenyl)-10-(3,4-dimethylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-10-(3,4-dimethylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 5-(3,4-dichlorophenyl)-10-(3,4-dimethylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1ccc(-n2ncc3c2ncn2c(-c4ccc(Cl)c(Cl)c4)nnc32)cc1C.
What is the InChIKey of 5-(3,4-dichlorophenyl)-10-(3,4-dimethylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is CSQOKEUJVJBEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N6/c1-11-3-5-14(7-12(11)2)28-19-15(9-24-28)20-26-25-18(27(20)10-23-19)13-4-6-16(21)17(22)8-13/h3-10H,1-2H3.
What are the key properties of 5-(3,4-dichlorophenyl)-10-(3,4-dimethylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
5-(3,4-dichlorophenyl)-10-(3,4-dimethylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 409.28 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-10-(3,4-dimethylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 3684772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).