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

C40H29NO3 — CID 2844171

IUPAC4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCc1ccc(N2C(=O)C3C(C2=O)C2(c4ccccc4)C(=O)C3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1
InChIInChI=1S/C40H29NO3/c1-26-22-24-31(25-23-26)41-36(42)34-35(37(41)43)40(30-20-12-5-13-21-30)33(28-16-8-3-9-17-28)32(27-14-6-2-7-15-27)39(34,38(40)44)29-18-10-4-11-19-29/h2-25,34-35H,1H3
InChIKeyFCLDOLAQOJSJQS-UHFFFAOYSA-N
MW571.68 g/mol
LogP7.18
Rot. Bonds5

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

4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 2844171) has the molecular formula C40H29NO3 and a molecular weight of 571.68 g/mol. Its IUPAC name is 4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID2844171
Molecular FormulaC40H29NO3
Molecular Weight571.68 g/mol
Exact Mass571.21
IUPAC Name4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCc1ccc(N2C(=O)C3C(C2=O)C2(c4ccccc4)C(=O)C3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1
InChIInChI=1S/C40H29NO3/c1-26-22-24-31(25-23-26)41-36(42)34-35(37(41)43)40(30-20-12-5-13-21-30)33(28-16-8-3-9-17-28)32(27-14-6-2-7-15-27)39(34,38(40)44)29-18-10-4-11-19-29/h2-25,34-35H,1H3
InChIKeyFCLDOLAQOJSJQS-UHFFFAOYSA-N
XLogP7.18
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 57.18
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of 4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 2844171) is 4-(4-methylphenyl)-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-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for 4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is Cc1ccc(N2C(=O)C3C(C2=O)C2(c4ccccc4)C(=O)C3(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is FCLDOLAQOJSJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29NO3/c1-26-22-24-31(25-23-26)41-36(42)34-35(37(41)43)40(30-20-12-5-13-21-30)33(28-16-8-3-9-17-28)32(27-14-6-2-7-15-27)39(34,38(40)44)29-18-10-4-11-19-29/h2-25,34-35H,1H3.
What are the key properties of 4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
4-(4-methylphenyl)-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 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 2844171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).