4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

C25H23N3O2 — CID 90487397

IUPAC4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)C1C=CC2C2(C)C(c3ccccc3)=C(c3ccccc3)C12C
InChIInChI=1S/C25H23N3O2/c1-24-18-14-15-19(28-23(30)26(3)22(29)27(18)28)25(24,2)21(17-12-8-5-9-13-17)20(24)16-10-6-4-7-11-16/h4-15,18-19H,1-3H3
InChIKeyQYOCYYHBFNXHQC-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.65
Rot. Bonds2

About 4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (PubChem CID 90487397) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.

Molecular Properties

Compound Name4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
PubChem CID90487397
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)C1C=CC2C2(C)C(c3ccccc3)=C(c3ccccc3)C12C
InChIInChI=1S/C25H23N3O2/c1-24-18-14-15-19(28-23(30)26(3)22(29)27(18)28)25(24,2)21(17-12-8-5-9-13-17)20(24)16-10-6-4-7-11-16/h4-15,18-19H,1-3H3
InChIKeyQYOCYYHBFNXHQC-UHFFFAOYSA-N
XLogP3.65
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The IUPAC name of 4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (CID 90487397) is 4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.
What is the SMILES notation for 4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The canonical SMILES for 4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is Cn1c(=O)n2n(c1=O)C1C=CC2C2(C)C(c3ccccc3)=C(c3ccccc3)C12C.
What is the InChIKey of 4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The InChIKey is QYOCYYHBFNXHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-24-18-14-15-19(28-23(30)26(3)22(29)27(18)28)25(24,2)21(17-12-8-5-9-13-17)20(24)16-10-6-4-7-11-16/h4-15,18-19H,1-3H3.
What are the key properties of 4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione has a molecular weight of 397.48 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8,11-trimethyl-9,10-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is sourced from PubChem (CID 90487397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).