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

C41H30N2O7 — CID 3107650

IUPAC8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCOc1ccc(C2=C(c3ccc(OC)cc3)C3(c4ccccc4)C(=O)C2(c2ccccc2)C2C(=O)N(c4ccccc4[N+](=O)[O-])C(=O)C23)cc1
InChIInChI=1S/C41H30N2O7/c1-49-29-21-17-25(18-22-29)33-34(26-19-23-30(50-2)24-20-26)41(28-13-7-4-8-14-28)36-35(40(33,39(41)46)27-11-5-3-6-12-27)37(44)42(38(36)45)31-15-9-10-16-32(31)43(47)48/h3-24,35-36H,1-2H3
InChIKeyBIIYWHLOULXKJD-UHFFFAOYSA-N
MW662.70 g/mol
LogP6.80
Rot. Bonds8

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

8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 3107650) has the molecular formula C41H30N2O7 and a molecular weight of 662.70 g/mol. Its IUPAC name is 8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID3107650
Molecular FormulaC41H30N2O7
Molecular Weight662.70 g/mol
Exact Mass662.21
IUPAC Name8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCOc1ccc(C2=C(c3ccc(OC)cc3)C3(c4ccccc4)C(=O)C2(c2ccccc2)C2C(=O)N(c4ccccc4[N+](=O)[O-])C(=O)C23)cc1
InChIInChI=1S/C41H30N2O7/c1-49-29-21-17-25(18-22-29)33-34(26-19-23-30(50-2)24-20-26)41(28-13-7-4-8-14-28)36-35(40(33,39(41)46)27-11-5-3-6-12-27)37(44)42(38(36)45)31-15-9-10-16-32(31)43(47)48/h3-24,35-36H,1-2H3
InChIKeyBIIYWHLOULXKJD-UHFFFAOYSA-N
XLogP6.80
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.70
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of 8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 3107650) is 8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.
What is the SMILES notation for 8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for 8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is COc1ccc(C2=C(c3ccc(OC)cc3)C3(c4ccccc4)C(=O)C2(c2ccccc2)C2C(=O)N(c4ccccc4[N+](=O)[O-])C(=O)C23)cc1.
What is the InChIKey of 8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is BIIYWHLOULXKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N2O7/c1-49-29-21-17-25(18-22-29)33-34(26-19-23-30(50-2)24-20-26)41(28-13-7-4-8-14-28)36-35(40(33,39(41)46)27-11-5-3-6-12-27)37(44)42(38(36)45)31-15-9-10-16-32(31)43(47)48/h3-24,35-36H,1-2H3.
What are the key properties of 8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 662.70 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 3107650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).