4,5-bis(4-methoxyphenyl)-3,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene

C23H21N3O2 — CID 13121125

IUPAC4,5-bis(4-methoxyphenyl)-3,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESCOc1ccc(-c2nc3n(c2-c2ccc(OC)cc2)CCn2cccc2-3)cc1
InChIInChI=1S/C23H21N3O2/c1-27-18-9-5-16(6-10-18)21-22(17-7-11-19(28-2)12-8-17)26-15-14-25-13-3-4-20(25)23(26)24-21/h3-13H,14-15H2,1-2H3
InChIKeyDIVLTIWLVJOYQA-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.72
Rot. Bonds4

About 4,5-bis(4-methoxyphenyl)-3,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene

4,5-bis(4-methoxyphenyl)-3,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene (PubChem CID 13121125) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4,5-bis(4-methoxyphenyl)-3,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene.

Molecular Properties

Compound Name4,5-bis(4-methoxyphenyl)-3,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
PubChem CID13121125
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name4,5-bis(4-methoxyphenyl)-3,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESCOc1ccc(-c2nc3n(c2-c2ccc(OC)cc2)CCn2cccc2-3)cc1
InChIInChI=1S/C23H21N3O2/c1-27-18-9-5-16(6-10-18)21-22(17-7-11-19(28-2)12-8-17)26-15-14-25-13-3-4-20(25)23(26)24-21/h3-13H,14-15H2,1-2H3
InChIKeyDIVLTIWLVJOYQA-UHFFFAOYSA-N
XLogP4.72
TPSA41.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-methoxyphenyl)-3,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The IUPAC name of 4,5-bis(4-methoxyphenyl)-3,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene (CID 13121125) is 4,5-bis(4-methoxyphenyl)-3,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene.
What is the SMILES notation for 4,5-bis(4-methoxyphenyl)-3,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The canonical SMILES for 4,5-bis(4-methoxyphenyl)-3,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene is COc1ccc(-c2nc3n(c2-c2ccc(OC)cc2)CCn2cccc2-3)cc1.
What is the InChIKey of 4,5-bis(4-methoxyphenyl)-3,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The InChIKey is DIVLTIWLVJOYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-27-18-9-5-16(6-10-18)21-22(17-7-11-19(28-2)12-8-17)26-15-14-25-13-3-4-20(25)23(26)24-21/h3-13H,14-15H2,1-2H3.
What are the key properties of 4,5-bis(4-methoxyphenyl)-3,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
4,5-bis(4-methoxyphenyl)-3,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene has a molecular weight of 371.44 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-methoxyphenyl)-3,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene is sourced from PubChem (CID 13121125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).