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

C42H32N2O8 — CID 2859234

IUPAC4-(4-methoxy-2-nitrophenyl)-8,9-bis(4-methoxyphenyl)-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(c4ccc(OC)cc4[N+](=O)[O-])C(=O)C23)cc1
InChIInChI=1S/C42H32N2O8/c1-50-29-18-14-25(15-19-29)34-35(26-16-20-30(51-2)21-17-26)42(28-12-8-5-9-13-28)37-36(41(34,40(42)47)27-10-6-4-7-11-27)38(45)43(39(37)46)32-23-22-31(52-3)24-33(32)44(48)49/h4-24,36-37H,1-3H3
InChIKeySSIWVYBQEYMNGF-UHFFFAOYSA-N
MW692.72 g/mol
LogP6.81
Rot. Bonds9

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

4-(4-methoxy-2-nitrophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 2859234) has the molecular formula C42H32N2O8 and a molecular weight of 692.72 g/mol. Its IUPAC name is 4-(4-methoxy-2-nitrophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name4-(4-methoxy-2-nitrophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID2859234
Molecular FormulaC42H32N2O8
Molecular Weight692.72 g/mol
Exact Mass692.22
IUPAC Name4-(4-methoxy-2-nitrophenyl)-8,9-bis(4-methoxyphenyl)-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(c4ccc(OC)cc4[N+](=O)[O-])C(=O)C23)cc1
InChIInChI=1S/C42H32N2O8/c1-50-29-18-14-25(15-19-29)34-35(26-16-20-30(51-2)21-17-26)42(28-12-8-5-9-13-28)37-36(41(34,40(42)47)27-10-6-4-7-11-27)38(45)43(39(37)46)32-23-22-31(52-3)24-33(32)44(48)49/h4-24,36-37H,1-3H3
InChIKeySSIWVYBQEYMNGF-UHFFFAOYSA-N
XLogP6.81
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.72
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methoxy-2-nitrophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of 4-(4-methoxy-2-nitrophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 2859234) is 4-(4-methoxy-2-nitrophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.
What is the SMILES notation for 4-(4-methoxy-2-nitrophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for 4-(4-methoxy-2-nitrophenyl)-8,9-bis(4-methoxyphenyl)-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(c4ccc(OC)cc4[N+](=O)[O-])C(=O)C23)cc1.
What is the InChIKey of 4-(4-methoxy-2-nitrophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is SSIWVYBQEYMNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N2O8/c1-50-29-18-14-25(15-19-29)34-35(26-16-20-30(51-2)21-17-26)42(28-12-8-5-9-13-28)37-36(41(34,40(42)47)27-10-6-4-7-11-27)38(45)43(39(37)46)32-23-22-31(52-3)24-33(32)44(48)49/h4-24,36-37H,1-3H3.
What are the key properties of 4-(4-methoxy-2-nitrophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
4-(4-methoxy-2-nitrophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 692.72 g/mol, XLogP of 6.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2-nitrophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 2859234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).