4-(4-methyl-2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C40H28N2O5 — CID 3096153

IUPAC4-(4-methyl-2-nitrophenyl)-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)c([N+](=O)[O-])c1
InChIInChI=1S/C40H28N2O5/c1-25-22-23-30(31(24-25)42(46)47)41-36(43)34-35(37(41)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
InChIKeyYPWPULNVVHQFHN-UHFFFAOYSA-N
MW616.67 g/mol
LogP7.09
Rot. Bonds6

About 4-(4-methyl-2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

4-(4-methyl-2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 3096153) has the molecular formula C40H28N2O5 and a molecular weight of 616.67 g/mol. Its IUPAC name is 4-(4-methyl-2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name4-(4-methyl-2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID3096153
Molecular FormulaC40H28N2O5
Molecular Weight616.67 g/mol
Exact Mass616.20
IUPAC Name4-(4-methyl-2-nitrophenyl)-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)c([N+](=O)[O-])c1
InChIInChI=1S/C40H28N2O5/c1-25-22-23-30(31(24-25)42(46)47)41-36(43)34-35(37(41)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
InChIKeyYPWPULNVVHQFHN-UHFFFAOYSA-N
XLogP7.09
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.67
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-methyl-2-nitrophenyl)-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-methyl-2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 3096153) is 4-(4-methyl-2-nitrophenyl)-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-methyl-2-nitrophenyl)-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-methyl-2-nitrophenyl)-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)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-methyl-2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is YPWPULNVVHQFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N2O5/c1-25-22-23-30(31(24-25)42(46)47)41-36(43)34-35(37(41)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-(4-methyl-2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
4-(4-methyl-2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 616.67 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-2-nitrophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 3096153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).