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

C45H29Cl2N3O3 — CID 126187253

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

(1S,2R,6R,7S)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 126187253) has the molecular formula C45H29Cl2N3O3 and a molecular weight of 730.65 g/mol. Its IUPAC name is (1S,2R,6R,7S)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

• Compound Name: (1S,2R,6R,7S)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 126187253
• Molecular Formula: C45H29Cl2N3O3
• Molecular Weight: 730.65 g/mol
• Exact Mass: 729.16
• IUPAC Name: (1S,2R,6R,7S)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• SMILES: O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(/N=N/c3ccccc3)cc1)[C@@]1(c3ccc(Cl)cc3)C(=O)[C@@]2(c2ccc(Cl)cc2)C(c2ccccc2)=C1c1ccccc1
• InChI: InChI=1S/C45H29Cl2N3O3/c46-32-20-16-30(17-21-32)44-37(28-10-4-1-5-11-28)38(29-12-6-2-7-13-29)45(43(44)53,31-18-22-33(47)23-19-31)40-39(44)41(51)50(42(40)52)36-26-24-35(25-27-36)49-48-34-14-8-3-9-15-34/h1-27,39-40H/b49-48+/t39-,40-,44-,45-/m0/s1
• InChIKey: XGPFJEOBQHXFBU-ZSKCCABSSA-N
• XLogP: 10.60
• TPSA: 79.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.65
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S,2R,6R,7S)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 126187253) is (1S,2R,6R,7S)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

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

The canonical SMILES for (1S,2R,6R,7S)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(/N=N/c3ccccc3)cc1)[C@@]1(c3ccc(Cl)cc3)C(=O)[C@@]2(c2ccc(Cl)cc2)C(c2ccccc2)=C1c1ccccc1.

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

The InChIKey is XGPFJEOBQHXFBU-ZSKCCABSSA-N. The full InChI is InChI=1S/C45H29Cl2N3O3/c46-32-20-16-30(17-21-32)44-37(28-10-4-1-5-11-28)38(29-12-6-2-7-13-29)45(43(44)53,31-18-22-33(47)23-19-31)40-39(44)41(51)50(42(40)52)36-26-24-35(25-27-36)49-48-34-14-8-3-9-15-34/h1-27,39-40H/b49-48+/t39-,40-,44-,45-/m0/s1.

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

(1S,2R,6R,7S)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 730.65 g/mol, XLogP of 10.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6R,7S)-1,7-bis(4-chlorophenyl)-8,9-diphenyl-4-(4-phenyldiazenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 126187253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).