2,2,6,6,9-pentamethyl-4,4-diphenyl-1,7,9-triazatricyclo[5.3.0.03,5]dec-3(5)-ene-8,10-dione

C24H25N3O2 — CID 13166424

IUPAC2,2,6,6,9-pentamethyl-4,4-diphenyl-1,7,9-triazatricyclo[5.3.0.03,5]dec-3(5)-ene-8,10-dione
SMILESCn1c(=O)n2n(c1=O)C(C)(C)C1=C(C1(c1ccccc1)c1ccccc1)C2(C)C
InChIInChI=1S/C24H25N3O2/c1-22(2)18-19(23(3,4)27-21(29)25(5)20(28)26(22)27)24(18,16-12-8-6-9-13-16)17-14-10-7-11-15-17/h6-15H,1-5H3
InChIKeyHIQUHKWXQCZKCZ-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.13
Rot. Bonds2

About 2,2,6,6,9-pentamethyl-4,4-diphenyl-1,7,9-triazatricyclo[5.3.0.03,5]dec-3(5)-ene-8,10-dione

2,2,6,6,9-pentamethyl-4,4-diphenyl-1,7,9-triazatricyclo[5.3.0.03,5]dec-3(5)-ene-8,10-dione (PubChem CID 13166424) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2,2,6,6,9-pentamethyl-4,4-diphenyl-1,7,9-triazatricyclo[5.3.0.03,5]dec-3(5)-ene-8,10-dione.

Molecular Properties

Compound Name2,2,6,6,9-pentamethyl-4,4-diphenyl-1,7,9-triazatricyclo[5.3.0.03,5]dec-3(5)-ene-8,10-dione
PubChem CID13166424
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name2,2,6,6,9-pentamethyl-4,4-diphenyl-1,7,9-triazatricyclo[5.3.0.03,5]dec-3(5)-ene-8,10-dione
SMILESCn1c(=O)n2n(c1=O)C(C)(C)C1=C(C1(c1ccccc1)c1ccccc1)C2(C)C
InChIInChI=1S/C24H25N3O2/c1-22(2)18-19(23(3,4)27-21(29)25(5)20(28)26(22)27)24(18,16-12-8-6-9-13-16)17-14-10-7-11-15-17/h6-15H,1-5H3
InChIKeyHIQUHKWXQCZKCZ-UHFFFAOYSA-N
XLogP3.13
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2,6,6,9-pentamethyl-4,4-diphenyl-1,7,9-triazatricyclo[5.3.0.03,5]dec-3(5)-ene-8,10-dione with MolForge

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Related Compounds

2,4,6-Triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione, 4-methyl-1,7-diphenyl-
CID 616067
2,2,8,8,11-Pentamethyl-6,6-diphenyl-1,4,5,9,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),4-diene-10,12-dione
CID 13166423
10,10,13,16,16-Pentamethyl-8-phenyl-11,13,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 13166425
(2R,4S)-3-benzyl-2,3,4,7-tetramethyl-1,5,7-triazatricyclo[3.3.0.02,4]octane-6,8-dione
CID 9994099
(2R,4S)-2,4-dibenzyl-3,3,7-trimethyl-1,5,7-triazatricyclo[3.3.0.02,4]octane-6,8-dione
CID 10248044
(2S,4R)-3,3-dibenzyl-2,4,7-trimethyl-1,5,7-triazatricyclo[3.3.0.02,4]octane-6,8-dione
CID 10361224
(1S,7R,10S,11R)-4,10,11-trimethyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 10619352
(1S,7R,10S,11S)-4,10,11-trimethyl-1,7-diphenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 10833160
(2R,4S)-3,3,7-trimethyl-2,4-diphenyl-1,5,7-triazatricyclo[3.3.0.02,4]octane-6,8-dione
CID 15204383
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
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
(1S,7R,8S,11R)-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 94037448

Frequently Asked Questions

What is the IUPAC name of 2,2,6,6,9-pentamethyl-4,4-diphenyl-1,7,9-triazatricyclo[5.3.0.03,5]dec-3(5)-ene-8,10-dione?
The IUPAC name of 2,2,6,6,9-pentamethyl-4,4-diphenyl-1,7,9-triazatricyclo[5.3.0.03,5]dec-3(5)-ene-8,10-dione (CID 13166424) is 2,2,6,6,9-pentamethyl-4,4-diphenyl-1,7,9-triazatricyclo[5.3.0.03,5]dec-3(5)-ene-8,10-dione.
What is the SMILES notation for 2,2,6,6,9-pentamethyl-4,4-diphenyl-1,7,9-triazatricyclo[5.3.0.03,5]dec-3(5)-ene-8,10-dione?
The canonical SMILES for 2,2,6,6,9-pentamethyl-4,4-diphenyl-1,7,9-triazatricyclo[5.3.0.03,5]dec-3(5)-ene-8,10-dione is Cn1c(=O)n2n(c1=O)C(C)(C)C1=C(C1(c1ccccc1)c1ccccc1)C2(C)C.
What is the InChIKey of 2,2,6,6,9-pentamethyl-4,4-diphenyl-1,7,9-triazatricyclo[5.3.0.03,5]dec-3(5)-ene-8,10-dione?
The InChIKey is HIQUHKWXQCZKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-22(2)18-19(23(3,4)27-21(29)25(5)20(28)26(22)27)24(18,16-12-8-6-9-13-16)17-14-10-7-11-15-17/h6-15H,1-5H3.
What are the key properties of 2,2,6,6,9-pentamethyl-4,4-diphenyl-1,7,9-triazatricyclo[5.3.0.03,5]dec-3(5)-ene-8,10-dione?
2,2,6,6,9-pentamethyl-4,4-diphenyl-1,7,9-triazatricyclo[5.3.0.03,5]dec-3(5)-ene-8,10-dione has a molecular weight of 387.48 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6,9-pentamethyl-4,4-diphenyl-1,7,9-triazatricyclo[5.3.0.03,5]dec-3(5)-ene-8,10-dione is sourced from PubChem (CID 13166424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).