8-[2,3-dimethyl-1-(1,3,5-triazin-2-yl)dibenzofuran-4-yl]-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C25H16N8O — CID 58059097

IUPAC8-[2,3-dimethyl-1-(1,3,5-triazin-2-yl)dibenzofuran-4-yl]-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCc1c(C)c(-c2ncncn2)c2c(oc3ccccc32)c1-n1c2nccnc2c2nccnc21
InChIInChI=1S/C25H16N8O/c1-13-14(2)21(33-24-19(27-7-9-29-24)20-25(33)30-10-8-28-20)22-18(15-5-3-4-6-16(15)34-22)17(13)23-31-11-26-12-32-23/h3-12H,1-2H3
InChIKeyIXCCWNDGGWKGAW-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.73
Rot. Bonds2

About 8-[2,3-dimethyl-1-(1,3,5-triazin-2-yl)dibenzofuran-4-yl]-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

8-[2,3-dimethyl-1-(1,3,5-triazin-2-yl)dibenzofuran-4-yl]-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 58059097) has the molecular formula C25H16N8O and a molecular weight of 444.46 g/mol. Its IUPAC name is 8-[2,3-dimethyl-1-(1,3,5-triazin-2-yl)dibenzofuran-4-yl]-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name8-[2,3-dimethyl-1-(1,3,5-triazin-2-yl)dibenzofuran-4-yl]-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID58059097
Molecular FormulaC25H16N8O
Molecular Weight444.46 g/mol
Exact Mass444.14
IUPAC Name8-[2,3-dimethyl-1-(1,3,5-triazin-2-yl)dibenzofuran-4-yl]-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCc1c(C)c(-c2ncncn2)c2c(oc3ccccc32)c1-n1c2nccnc2c2nccnc21
InChIInChI=1S/C25H16N8O/c1-13-14(2)21(33-24-19(27-7-9-29-24)20-25(33)30-10-8-28-20)22-18(15-5-3-4-6-16(15)34-22)17(13)23-31-11-26-12-32-23/h3-12H,1-2H3
InChIKeyIXCCWNDGGWKGAW-UHFFFAOYSA-N
XLogP4.73
TPSA108.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-[2,3-dimethyl-1-(1,3,5-triazin-2-yl)dibenzofuran-4-yl]-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2,3-dimethyl-1-(1,3,5-triazin-2-yl)dibenzofuran-4-yl]-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 8-[2,3-dimethyl-1-(1,3,5-triazin-2-yl)dibenzofuran-4-yl]-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 58059097) is 8-[2,3-dimethyl-1-(1,3,5-triazin-2-yl)dibenzofuran-4-yl]-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 8-[2,3-dimethyl-1-(1,3,5-triazin-2-yl)dibenzofuran-4-yl]-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 8-[2,3-dimethyl-1-(1,3,5-triazin-2-yl)dibenzofuran-4-yl]-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is Cc1c(C)c(-c2ncncn2)c2c(oc3ccccc32)c1-n1c2nccnc2c2nccnc21.
What is the InChIKey of 8-[2,3-dimethyl-1-(1,3,5-triazin-2-yl)dibenzofuran-4-yl]-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is IXCCWNDGGWKGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N8O/c1-13-14(2)21(33-24-19(27-7-9-29-24)20-25(33)30-10-8-28-20)22-18(15-5-3-4-6-16(15)34-22)17(13)23-31-11-26-12-32-23/h3-12H,1-2H3.
What are the key properties of 8-[2,3-dimethyl-1-(1,3,5-triazin-2-yl)dibenzofuran-4-yl]-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
8-[2,3-dimethyl-1-(1,3,5-triazin-2-yl)dibenzofuran-4-yl]-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 444.46 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2,3-dimethyl-1-(1,3,5-triazin-2-yl)dibenzofuran-4-yl]-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 58059097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).