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

C45H33NO5 — CID 99724064

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

(1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-naphthalen-1-yl-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 99724064) has the molecular formula C45H33NO5 and a molecular weight of 667.76 g/mol. Its IUPAC name is (1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-naphthalen-1-yl-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

• Compound Name: (1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-naphthalen-1-yl-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 99724064
• Molecular Formula: C45H33NO5
• Molecular Weight: 667.76 g/mol
• Exact Mass: 667.24
• IUPAC Name: (1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-naphthalen-1-yl-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• SMILES: COc1ccc(C2=C(c3ccc(OC)cc3)[C@]3(c4ccccc4)C(=O)[C@]2(c2ccccc2)[C@@H]2C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C45H33NO5/c1-50-33-24-20-29(21-25-33)37-38(30-22-26-34(51-2)27-23-30)45(32-16-7-4-8-17-32)40-39(44(37,43(45)49)31-14-5-3-6-15-31)41(47)46(42(40)48)36-19-11-13-28-12-9-10-18-35(28)36/h3-27,39-40H,1-2H3/t39-,40+,44-,45-/m0/s1
• InChIKey: AHRRZEXYDPZLAJ-CTYPWNGFSA-N
• XLogP: 8.05
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.76
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-naphthalen-1-yl-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The IUPAC name of (1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-naphthalen-1-yl-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 99724064) is (1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-naphthalen-1-yl-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

What is the SMILES notation for (1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-naphthalen-1-yl-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The canonical SMILES for (1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-naphthalen-1-yl-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is COc1ccc(C2=C(c3ccc(OC)cc3)[C@]3(c4ccccc4)C(=O)[C@]2(c2ccccc2)[C@@H]2C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]23)cc1.

What is the InChIKey of (1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-naphthalen-1-yl-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The InChIKey is AHRRZEXYDPZLAJ-CTYPWNGFSA-N. The full InChI is InChI=1S/C45H33NO5/c1-50-33-24-20-29(21-25-33)37-38(30-22-26-34(51-2)27-23-30)45(32-16-7-4-8-17-32)40-39(44(37,43(45)49)31-14-5-3-6-15-31)41(47)46(42(40)48)36-19-11-13-28-12-9-10-18-35(28)36/h3-27,39-40H,1-2H3/t39-,40+,44-,45-/m0/s1.

What are the key properties of (1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-naphthalen-1-yl-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

(1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-naphthalen-1-yl-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 667.76 g/mol, XLogP of 8.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-naphthalen-1-yl-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 99724064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).