1-benzyl-4,7,8,11-tetraphenyl-4,8,11-triazatricyclo[5.2.2.02,6]undecane-3,5,9,10-tetrone

C39H29N3O4 — CID 2786314

IUPAC1-benzyl-4,7,8,11-tetraphenyl-4,8,11-triazatricyclo[5.2.2.02,6]undecane-3,5,9,10-tetrone
SMILESO=C1C2C(C(=O)N1c1ccccc1)C1(c3ccccc3)N(c3ccccc3)C(=O)C2(Cc2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C39H29N3O4/c43-34-32-33(35(44)40(34)29-20-10-3-11-21-29)39(28-18-8-2-9-19-28)41(30-22-12-4-13-23-30)36(45)38(32,26-27-16-6-1-7-17-27)37(46)42(39)31-24-14-5-15-25-31/h1-25,32-33H,26H2
InChIKeyUIMLPSAPRXHPPY-UHFFFAOYSA-N
MW603.68 g/mol
LogP5.97
Rot. Bonds6

About 1-benzyl-4,7,8,11-tetraphenyl-4,8,11-triazatricyclo[5.2.2.02,6]undecane-3,5,9,10-tetrone

1-benzyl-4,7,8,11-tetraphenyl-4,8,11-triazatricyclo[5.2.2.02,6]undecane-3,5,9,10-tetrone (PubChem CID 2786314) has the molecular formula C39H29N3O4 and a molecular weight of 603.68 g/mol. Its IUPAC name is 1-benzyl-4,7,8,11-tetraphenyl-4,8,11-triazatricyclo[5.2.2.02,6]undecane-3,5,9,10-tetrone.

Molecular Properties

Compound Name1-benzyl-4,7,8,11-tetraphenyl-4,8,11-triazatricyclo[5.2.2.02,6]undecane-3,5,9,10-tetrone
PubChem CID2786314
Molecular FormulaC39H29N3O4
Molecular Weight603.68 g/mol
Exact Mass603.22
IUPAC Name1-benzyl-4,7,8,11-tetraphenyl-4,8,11-triazatricyclo[5.2.2.02,6]undecane-3,5,9,10-tetrone
SMILESO=C1C2C(C(=O)N1c1ccccc1)C1(c3ccccc3)N(c3ccccc3)C(=O)C2(Cc2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C39H29N3O4/c43-34-32-33(35(44)40(34)29-20-10-3-11-21-29)39(28-18-8-2-9-19-28)41(30-22-12-4-13-23-30)36(45)38(32,26-27-16-6-1-7-17-27)37(46)42(39)31-24-14-5-15-25-31/h1-25,32-33H,26H2
InChIKeyUIMLPSAPRXHPPY-UHFFFAOYSA-N
XLogP5.97
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.68
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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CID 102312364
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CID 101479894
(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
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CID 146018639
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4,7,8,11-tetraphenyl-4,8,11-triazatricyclo[5.2.2.02,6]undecane-3,5,9,10-tetrone?
The IUPAC name of 1-benzyl-4,7,8,11-tetraphenyl-4,8,11-triazatricyclo[5.2.2.02,6]undecane-3,5,9,10-tetrone (CID 2786314) is 1-benzyl-4,7,8,11-tetraphenyl-4,8,11-triazatricyclo[5.2.2.02,6]undecane-3,5,9,10-tetrone.
What is the SMILES notation for 1-benzyl-4,7,8,11-tetraphenyl-4,8,11-triazatricyclo[5.2.2.02,6]undecane-3,5,9,10-tetrone?
The canonical SMILES for 1-benzyl-4,7,8,11-tetraphenyl-4,8,11-triazatricyclo[5.2.2.02,6]undecane-3,5,9,10-tetrone is O=C1C2C(C(=O)N1c1ccccc1)C1(c3ccccc3)N(c3ccccc3)C(=O)C2(Cc2ccccc2)C(=O)N1c1ccccc1.
What is the InChIKey of 1-benzyl-4,7,8,11-tetraphenyl-4,8,11-triazatricyclo[5.2.2.02,6]undecane-3,5,9,10-tetrone?
The InChIKey is UIMLPSAPRXHPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N3O4/c43-34-32-33(35(44)40(34)29-20-10-3-11-21-29)39(28-18-8-2-9-19-28)41(30-22-12-4-13-23-30)36(45)38(32,26-27-16-6-1-7-17-27)37(46)42(39)31-24-14-5-15-25-31/h1-25,32-33H,26H2.
What are the key properties of 1-benzyl-4,7,8,11-tetraphenyl-4,8,11-triazatricyclo[5.2.2.02,6]undecane-3,5,9,10-tetrone?
1-benzyl-4,7,8,11-tetraphenyl-4,8,11-triazatricyclo[5.2.2.02,6]undecane-3,5,9,10-tetrone has a molecular weight of 603.68 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4,7,8,11-tetraphenyl-4,8,11-triazatricyclo[5.2.2.02,6]undecane-3,5,9,10-tetrone is sourced from PubChem (CID 2786314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).