1,4,9-trimethyl-10,11-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

C25H23N3O2 — CID 90487398

IUPAC1,4,9-trimethyl-10,11-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESCC1=C(c2ccccc2)C2(c3ccccc3)C1C1C=CC2(C)n2c(=O)n(C)c(=O)n21
InChIInChI=1S/C25H23N3O2/c1-16-20(17-10-6-4-7-11-17)25(18-12-8-5-9-13-18)21(16)19-14-15-24(25,2)28-23(30)26(3)22(29)27(19)28/h4-15,19,21H,1-3H3
InChIKeyLIHKOKSXCQNGSR-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.23
Rot. Bonds2

About 1,4,9-trimethyl-10,11-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

1,4,9-trimethyl-10,11-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (PubChem CID 90487398) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1,4,9-trimethyl-10,11-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.

Molecular Properties

Compound Name1,4,9-trimethyl-10,11-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
PubChem CID90487398
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name1,4,9-trimethyl-10,11-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESCC1=C(c2ccccc2)C2(c3ccccc3)C1C1C=CC2(C)n2c(=O)n(C)c(=O)n21
InChIInChI=1S/C25H23N3O2/c1-16-20(17-10-6-4-7-11-17)25(18-12-8-5-9-13-18)21(16)19-14-15-24(25,2)28-23(30)26(3)22(29)27(19)28/h4-15,19,21H,1-3H3
InChIKeyLIHKOKSXCQNGSR-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,9-trimethyl-10,11-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The IUPAC name of 1,4,9-trimethyl-10,11-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (CID 90487398) is 1,4,9-trimethyl-10,11-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 1,4,9-trimethyl-10,11-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The canonical SMILES for 1,4,9-trimethyl-10,11-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is CC1=C(c2ccccc2)C2(c3ccccc3)C1C1C=CC2(C)n2c(=O)n(C)c(=O)n21.
What is the InChIKey of 1,4,9-trimethyl-10,11-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The InChIKey is LIHKOKSXCQNGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-16-20(17-10-6-4-7-11-17)25(18-12-8-5-9-13-18)21(16)19-14-15-24(25,2)28-23(30)26(3)22(29)27(19)28/h4-15,19,21H,1-3H3.
What are the key properties of 1,4,9-trimethyl-10,11-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
1,4,9-trimethyl-10,11-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 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,9-trimethyl-10,11-diphenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is sourced from PubChem (CID 90487398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).