3,12-bis(2,3-dimethoxyphenyl)-1,2,4,5,7,8,10,11-octazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene

C20H18N8O4 — CID 156905120

IUPAC3,12-bis(2,3-dimethoxyphenyl)-1,2,4,5,7,8,10,11-octazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene
SMILESCOc1cccc(-c2nnc3nnc4nnc(-c5cccc(OC)c5OC)n4n23)c1OC
InChIInChI=1S/C20H18N8O4/c1-29-13-9-5-7-11(15(13)31-3)17-21-23-19-25-26-20-24-22-18(28(20)27(17)19)12-8-6-10-14(30-2)16(12)32-4/h5-10H,1-4H3
InChIKeyFXKFSKYBDFMSBP-UHFFFAOYSA-N
MW434.42 g/mol
LogP1.93
Rot. Bonds6

About 3,12-bis(2,3-dimethoxyphenyl)-1,2,4,5,7,8,10,11-octazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene

3,12-bis(2,3-dimethoxyphenyl)-1,2,4,5,7,8,10,11-octazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene (PubChem CID 156905120) has the molecular formula C20H18N8O4 and a molecular weight of 434.42 g/mol. Its IUPAC name is 3,12-bis(2,3-dimethoxyphenyl)-1,2,4,5,7,8,10,11-octazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene.

Molecular Properties

Compound Name3,12-bis(2,3-dimethoxyphenyl)-1,2,4,5,7,8,10,11-octazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene
PubChem CID156905120
Molecular FormulaC20H18N8O4
Molecular Weight434.42 g/mol
Exact Mass434.15
IUPAC Name3,12-bis(2,3-dimethoxyphenyl)-1,2,4,5,7,8,10,11-octazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene
SMILESCOc1cccc(-c2nnc3nnc4nnc(-c5cccc(OC)c5OC)n4n23)c1OC
InChIInChI=1S/C20H18N8O4/c1-29-13-9-5-7-11(15(13)31-3)17-21-23-19-25-26-20-24-22-18(28(20)27(17)19)12-8-6-10-14(30-2)16(12)32-4/h5-10H,1-4H3
InChIKeyFXKFSKYBDFMSBP-UHFFFAOYSA-N
XLogP1.93
TPSA123.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.42
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3,12-bis(2,3-dimethoxyphenyl)-1,2,4,5,7,8,10,11-octazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,12-bis(2,3-dimethoxyphenyl)-1,2,4,5,7,8,10,11-octazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene?
The IUPAC name of 3,12-bis(2,3-dimethoxyphenyl)-1,2,4,5,7,8,10,11-octazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene (CID 156905120) is 3,12-bis(2,3-dimethoxyphenyl)-1,2,4,5,7,8,10,11-octazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene.
What is the SMILES notation for 3,12-bis(2,3-dimethoxyphenyl)-1,2,4,5,7,8,10,11-octazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene?
The canonical SMILES for 3,12-bis(2,3-dimethoxyphenyl)-1,2,4,5,7,8,10,11-octazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene is COc1cccc(-c2nnc3nnc4nnc(-c5cccc(OC)c5OC)n4n23)c1OC.
What is the InChIKey of 3,12-bis(2,3-dimethoxyphenyl)-1,2,4,5,7,8,10,11-octazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene?
The InChIKey is FXKFSKYBDFMSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O4/c1-29-13-9-5-7-11(15(13)31-3)17-21-23-19-25-26-20-24-22-18(28(20)27(17)19)12-8-6-10-14(30-2)16(12)32-4/h5-10H,1-4H3.
What are the key properties of 3,12-bis(2,3-dimethoxyphenyl)-1,2,4,5,7,8,10,11-octazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene?
3,12-bis(2,3-dimethoxyphenyl)-1,2,4,5,7,8,10,11-octazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene has a molecular weight of 434.42 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-bis(2,3-dimethoxyphenyl)-1,2,4,5,7,8,10,11-octazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene is sourced from PubChem (CID 156905120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).