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

C40H28BrNO3 — CID 3096158

IUPAC4-(3-bromo-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)cc1Br
InChIInChI=1S/C40H28BrNO3/c1-25-22-23-30(24-31(25)41)42-36(43)34-35(37(42)44)40(29-20-12-5-13-21-29)33(27-16-8-3-9-17-27)32(26-14-6-2-7-15-26)39(34,38(40)45)28-18-10-4-11-19-28/h2-24,34-35H,1H3
InChIKeyFRRDCHWZRGNTFY-UHFFFAOYSA-N
MW650.57 g/mol
LogP7.95
Rot. Bonds5

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

4-(3-bromo-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 3096158) has the molecular formula C40H28BrNO3 and a molecular weight of 650.57 g/mol. Its IUPAC name is 4-(3-bromo-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-(3-bromo-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID3096158
Molecular FormulaC40H28BrNO3
Molecular Weight650.57 g/mol
Exact Mass649.13
IUPAC Name4-(3-bromo-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)cc1Br
InChIInChI=1S/C40H28BrNO3/c1-25-22-23-30(24-31(25)41)42-36(43)34-35(37(42)44)40(29-20-12-5-13-21-29)33(27-16-8-3-9-17-27)32(26-14-6-2-7-15-26)39(34,38(40)45)28-18-10-4-11-19-28/h2-24,34-35H,1H3
InChIKeyFRRDCHWZRGNTFY-UHFFFAOYSA-N
XLogP7.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.57
LogP ≤ 57.95
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-(3-bromo-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-(3-bromo-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 3096158) is 4-(3-bromo-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-(3-bromo-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-(3-bromo-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)cc1Br.
What is the InChIKey of 4-(3-bromo-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is FRRDCHWZRGNTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28BrNO3/c1-25-22-23-30(24-31(25)41)42-36(43)34-35(37(42)44)40(29-20-12-5-13-21-29)33(27-16-8-3-9-17-27)32(26-14-6-2-7-15-26)39(34,38(40)45)28-18-10-4-11-19-28/h2-24,34-35H,1H3.
What are the key properties of 4-(3-bromo-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
4-(3-bromo-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 650.57 g/mol, XLogP of 7.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-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 3096158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).