(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C48H40N2O6 — CID 6661585

About (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6661585) has the molecular formula C48H40N2O6 and a molecular weight of 740.86 g/mol. Its IUPAC name is (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6661585
• Molecular Formula: C48H40N2O6
• Molecular Weight: 740.86 g/mol
• Exact Mass: 740.29
• IUPAC Name: (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: O=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3ccccc3OCCO)C3=CC[C@@H]4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@@H]12
• InChI: InChI=1S/C48H40N2O6/c51-26-27-56-41-19-11-10-18-36(41)44-35-24-25-37-43(47(55)50(46(37)54)34-22-20-33(21-23-34)49-32-16-8-3-9-17-32)39(35)28-40-45(53)38(30-12-4-1-5-13-30)29-42(52)48(40,44)31-14-6-2-7-15-31/h1-24,29,37,39-40,43-44,49,51H,25-28H2/t37-,39+,40-,43-,44+,48-/m0/s1
• InChIKey: RKRNPRMYJJRBQJ-JJLATRQESA-N
• XLogP: 7.83
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.86
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6661585) is (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C(c2ccccc2)=CC(=O)[C@@]2(c3ccccc3)[C@@H](c3ccccc3OCCO)C3=CC[C@@H]4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@@H]12.

What is the InChIKey of (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is RKRNPRMYJJRBQJ-JJLATRQESA-N. The full InChI is InChI=1S/C48H40N2O6/c51-26-27-56-41-19-11-10-18-36(41)44-35-24-25-37-43(47(55)50(46(37)54)34-22-20-33(21-23-34)49-32-16-8-3-9-17-32)39(35)28-40-45(53)38(30-12-4-1-5-13-30)29-42(52)48(40,44)31-14-6-2-7-15-31/h1-24,29,37,39-40,43-44,49,51H,25-28H2/t37-,39+,40-,43-,44+,48-/m0/s1.

What are the key properties of (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 740.86 g/mol, XLogP of 7.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6661585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).