(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C42H28BrCl2F3N4O5 — CID 6651045

About (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6651045) has the molecular formula C42H28BrCl2F3N4O5 and a molecular weight of 876.51 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6651045
• Molecular Formula: C42H28BrCl2F3N4O5
• Molecular Weight: 876.51 g/mol
• Exact Mass: 874.06
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1[C@@H]2C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@@H]43)[C@H](c3ccc(O)c4ccccc34)[C@]2(c2ccc(Cl)cc2)C(=O)N1Nc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C42H28BrCl2F3N4O5/c43-22-7-11-24(12-8-22)51-37(54)29-14-13-28-30(34(29)39(51)56)18-31-38(55)52(50-36-32(45)17-21(19-49-36)42(46,47)48)40(57)41(31,20-5-9-23(44)10-6-20)35(28)27-15-16-33(53)26-4-2-1-3-25(26)27/h1-13,15-17,19,29-31,34-35,53H,14,18H2,(H,49,50)/t29-,30+,31-,34-,35-,41+/m0/s1
• InChIKey: LVRYBQWUZHSONL-ZZKZDBEHSA-N
• XLogP: 9.22
• TPSA: 119.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.51
LogP ≤ 5	9.22
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,9aR,10aS,10bR)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6651045) is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1[C@@H]2C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@@H]43)[C@H](c3ccc(O)c4ccccc34)[C@]2(c2ccc(Cl)cc2)C(=O)N1Nc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is LVRYBQWUZHSONL-ZZKZDBEHSA-N. The full InChI is InChI=1S/C42H28BrCl2F3N4O5/c43-22-7-11-24(12-8-22)51-37(54)29-14-13-28-30(34(29)39(51)56)18-31-38(55)52(50-36-32(45)17-21(19-49-36)42(46,47)48)40(57)41(31,20-5-9-23(44)10-6-20)35(28)27-15-16-33(53)26-4-2-1-3-25(26)27/h1-13,15-17,19,29-31,34-35,53H,14,18H2,(H,49,50)/t29-,30+,31-,34-,35-,41+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 876.51 g/mol, XLogP of 9.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6651045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).