8,11-diphenyl-3,4,7,9,11,13-hexazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,8-triene-5,12-dione

C23H20N6O2 — CID 44513656

IUPAC8,11-diphenyl-3,4,7,9,11,13-hexazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,8-triene-5,12-dione
SMILESO=C1CN2C(=NN1)C1=C(N=C2c2ccccc2)N(c2ccccc2)C(=O)N2CCCC12
InChIInChI=1S/C23H20N6O2/c30-18-14-28-20(15-8-3-1-4-9-15)24-21-19(22(28)26-25-18)17-12-7-13-27(17)23(31)29(21)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-14H2,(H,25,30)
InChIKeyZZLZYIDDIKTHQM-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.51
Rot. Bonds2

About 8,11-diphenyl-3,4,7,9,11,13-hexazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,8-triene-5,12-dione

8,11-diphenyl-3,4,7,9,11,13-hexazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,8-triene-5,12-dione (PubChem CID 44513656) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 8,11-diphenyl-3,4,7,9,11,13-hexazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,8-triene-5,12-dione.

Molecular Properties

Compound Name8,11-diphenyl-3,4,7,9,11,13-hexazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,8-triene-5,12-dione
PubChem CID44513656
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name8,11-diphenyl-3,4,7,9,11,13-hexazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,8-triene-5,12-dione
SMILESO=C1CN2C(=NN1)C1=C(N=C2c2ccccc2)N(c2ccccc2)C(=O)N2CCCC12
InChIInChI=1S/C23H20N6O2/c30-18-14-28-20(15-8-3-1-4-9-15)24-21-19(22(28)26-25-18)17-12-7-13-27(17)23(31)29(21)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-14H2,(H,25,30)
InChIKeyZZLZYIDDIKTHQM-UHFFFAOYSA-N
XLogP2.51
TPSA80.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8,11-diphenyl-3,4,7,9,11,13-hexazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,8-triene-5,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,11-diphenyl-3,4,7,9,11,13-hexazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,8-triene-5,12-dione?
The IUPAC name of 8,11-diphenyl-3,4,7,9,11,13-hexazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,8-triene-5,12-dione (CID 44513656) is 8,11-diphenyl-3,4,7,9,11,13-hexazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,8-triene-5,12-dione.
What is the SMILES notation for 8,11-diphenyl-3,4,7,9,11,13-hexazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,8-triene-5,12-dione?
The canonical SMILES for 8,11-diphenyl-3,4,7,9,11,13-hexazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,8-triene-5,12-dione is O=C1CN2C(=NN1)C1=C(N=C2c2ccccc2)N(c2ccccc2)C(=O)N2CCCC12.
What is the InChIKey of 8,11-diphenyl-3,4,7,9,11,13-hexazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,8-triene-5,12-dione?
The InChIKey is ZZLZYIDDIKTHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2/c30-18-14-28-20(15-8-3-1-4-9-15)24-21-19(22(28)26-25-18)17-12-7-13-27(17)23(31)29(21)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-14H2,(H,25,30).
What are the key properties of 8,11-diphenyl-3,4,7,9,11,13-hexazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,8-triene-5,12-dione?
8,11-diphenyl-3,4,7,9,11,13-hexazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,8-triene-5,12-dione has a molecular weight of 412.45 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,11-diphenyl-3,4,7,9,11,13-hexazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,8-triene-5,12-dione is sourced from PubChem (CID 44513656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).