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

C25H20N6 — CID 2024337

IUPAC10-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccc(-n2ncc3c2ncn2c(Cc4cccc5ccccc45)nnc32)c(C)c1
InChIInChI=1S/C25H20N6/c1-16-10-11-22(17(2)12-16)31-24-21(14-27-31)25-29-28-23(30(25)15-26-24)13-19-8-5-7-18-6-3-4-9-20(18)19/h3-12,14-15H,13H2,1-2H3
InChIKeyDACZZPGCDOPKNO-UHFFFAOYSA-N
MW404.48 g/mol
LogP4.82
Rot. Bonds3

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

10-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 2024337) has the molecular formula C25H20N6 and a molecular weight of 404.48 g/mol. Its IUPAC name is 10-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID2024337
Molecular FormulaC25H20N6
Molecular Weight404.48 g/mol
Exact Mass404.17
IUPAC Name10-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccc(-n2ncc3c2ncn2c(Cc4cccc5ccccc45)nnc32)c(C)c1
InChIInChI=1S/C25H20N6/c1-16-10-11-22(17(2)12-16)31-24-21(14-27-31)25-29-28-23(30(25)15-26-24)13-19-8-5-7-18-6-3-4-9-20(18)19/h3-12,14-15H,13H2,1-2H3
InChIKeyDACZZPGCDOPKNO-UHFFFAOYSA-N
XLogP4.82
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-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 10-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 10-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 2024337) is 10-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-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 10-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 10-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1ccc(-n2ncc3c2ncn2c(Cc4cccc5ccccc45)nnc32)c(C)c1.
What is the InChIKey of 10-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is DACZZPGCDOPKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6/c1-16-10-11-22(17(2)12-16)31-24-21(14-27-31)25-29-28-23(30(25)15-26-24)13-19-8-5-7-18-6-3-4-9-20(18)19/h3-12,14-15H,13H2,1-2H3.
What are the key properties of 10-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-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 404.48 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-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 2024337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).