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

C39H27NO3 — CID 635822

IUPAC1,4,7,8,9-pentakis-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESO=C1C2C(C(=O)N1c1ccccc1)C1(c3ccccc3)C(=O)C2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C39H27NO3/c41-35-33-34(36(42)40(35)30-24-14-5-15-25-30)39(29-22-12-4-13-23-29)32(27-18-8-2-9-19-27)31(26-16-6-1-7-17-26)38(33,37(39)43)28-20-10-3-11-21-28/h1-25,33-34H
InChIKeyFBMGXRFVQBOWEB-UHFFFAOYSA-N
MW557.65 g/mol
LogP6.88
Rot. Bonds5

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

1,4,7,8,9-pentakis-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 635822) has the molecular formula C39H27NO3 and a molecular weight of 557.65 g/mol. Its IUPAC name is 1,4,7,8,9-pentakis-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name1,4,7,8,9-pentakis-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID635822
Molecular FormulaC39H27NO3
Molecular Weight557.65 g/mol
Exact Mass557.20
IUPAC Name1,4,7,8,9-pentakis-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESO=C1C2C(C(=O)N1c1ccccc1)C1(c3ccccc3)C(=O)C2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C39H27NO3/c41-35-33-34(36(42)40(35)30-24-14-5-15-25-30)39(29-22-12-4-13-23-29)32(27-18-8-2-9-19-27)31(26-16-6-1-7-17-26)38(33,37(39)43)28-20-10-3-11-21-28/h1-25,33-34H
InChIKeyFBMGXRFVQBOWEB-UHFFFAOYSA-N
XLogP6.88
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 56.88
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

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4,5,6,7-tetraphenyl-2-(p-tolyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3,8(2H)-trione
CID 2844171
4,7-diethyl-5,6-diphenyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3,8(2H)-trione
CID 3095563
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-(4-Methyl-3-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 3105397
4-[4-Chloro-3-(trifluoromethyl)phenyl]-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5,10-trione
CID 3114254
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
3-(4-Methylphenyl)-1,6,6-triphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 2929373
4-(4-Methyl-2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.0<2,6>]dec-8-ene-3,5,10-trione
CID 3096153
4-(3-Bromo-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.0<2,6>]dec-8-ene-3,5,10-trione
CID 3096158
1-Methyl-4-(4-methylphenyl)-8,9-diphenyl-7-propyl-4-azatricyclo[5.2.1.0<2,6>]d ec-8-ene-3,5,10-trione
CID 3105000

Frequently Asked Questions

What is the IUPAC name of 1,4,7,8,9-pentakis-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of 1,4,7,8,9-pentakis-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 635822) is 1,4,7,8,9-pentakis-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.
What is the SMILES notation for 1,4,7,8,9-pentakis-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for 1,4,7,8,9-pentakis-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is O=C1C2C(C(=O)N1c1ccccc1)C1(c3ccccc3)C(=O)C2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of 1,4,7,8,9-pentakis-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is FBMGXRFVQBOWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27NO3/c41-35-33-34(36(42)40(35)30-24-14-5-15-25-30)39(29-22-12-4-13-23-29)32(27-18-8-2-9-19-27)31(26-16-6-1-7-17-26)38(33,37(39)43)28-20-10-3-11-21-28/h1-25,33-34H.
What are the key properties of 1,4,7,8,9-pentakis-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
1,4,7,8,9-pentakis-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 557.65 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,8,9-pentakis-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 635822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).