4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C40H29NO3 — CID 2833385

IUPAC4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESO=C1C2C(C(=O)N1Cc1ccccc1)C1(c3ccccc3)C(=O)C2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C40H29NO3/c42-36-34-35(37(43)41(36)26-27-16-6-1-7-17-27)40(31-24-14-5-15-25-31)33(29-20-10-3-11-21-29)32(28-18-8-2-9-19-28)39(34,38(40)44)30-22-12-4-13-23-30/h1-25,34-35H,26H2
InChIKeyQWXRRUNAFXLGRN-UHFFFAOYSA-N
MW571.68 g/mol
LogP6.87
Rot. Bonds6

About 4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 2833385) has the molecular formula C40H29NO3 and a molecular weight of 571.68 g/mol. Its IUPAC name is 4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID2833385
Molecular FormulaC40H29NO3
Molecular Weight571.68 g/mol
Exact Mass571.21
IUPAC Name4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESO=C1C2C(C(=O)N1Cc1ccccc1)C1(c3ccccc3)C(=O)C2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C40H29NO3/c42-36-34-35(37(43)41(36)26-27-16-6-1-7-17-27)40(31-24-14-5-15-25-31)33(29-20-10-3-11-21-29)32(28-18-8-2-9-19-28)39(34,38(40)44)30-22-12-4-13-23-30/h1-25,34-35H,26H2
InChIKeyQWXRRUNAFXLGRN-UHFFFAOYSA-N
XLogP6.87
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5,6,7-tetraphenyl-2-(p-tolyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3,8(2H)-trione
CID 2844171
4-Benzyl-10-(diphenylmethylene)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CID 2871449
4-(3-Methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 3105396
4-(2-Fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5,10-trione
CID 3114499
4-(4-Fluorophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5,10-trione
CID 3116985
(1S,7R)-4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 44522069
1,4,7,8,9-Pentaphenyl-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5,10-trione
CID 635822
N,N-dibenzyl-1,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-4-carboxamide
CID 2921356
rel-(3aR,4R,7S,7aS)-2-benzylhexahydro-1H-4,7-methanoisoindole-1,3,8-trione
CID 639350
1,7-Diethyl-4-(4-fluorobenzyl)-8,9-diphenyl-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5,10-trione
CID 11835724
4,5,6,7-tetraphenyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3,8(2H)-trione
CID 2871140
(3aS,4S,5S,7R,7aR)-2-benzyl-5-(3-phenylpropanoyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 126970697

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of 4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 2833385) is 4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.
What is the SMILES notation for 4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for 4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is O=C1C2C(C(=O)N1Cc1ccccc1)C1(c3ccccc3)C(=O)C2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of 4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is QWXRRUNAFXLGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29NO3/c42-36-34-35(37(43)41(36)26-27-16-6-1-7-17-27)40(31-24-14-5-15-25-31)33(29-20-10-3-11-21-29)32(28-18-8-2-9-19-28)39(34,38(40)44)30-22-12-4-13-23-30/h1-25,34-35H,26H2.
What are the key properties of 4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 571.68 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 2833385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).