6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-(dimethylamino)-3,5-dinitrophenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C40H29Cl3F3N7O9 — CID 3430257

About 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-(dimethylamino)-3,5-dinitrophenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-(dimethylamino)-3,5-dinitrophenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3430257) has the molecular formula C40H29Cl3F3N7O9 and a molecular weight of 915.06 g/mol. Its IUPAC name is 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-(dimethylamino)-3,5-dinitrophenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-(dimethylamino)-3,5-dinitrophenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3430257
• Molecular Formula: C40H29Cl3F3N7O9
• Molecular Weight: 915.06 g/mol
• Exact Mass: 913.10
• IUPAC Name: 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-(dimethylamino)-3,5-dinitrophenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ncc(C(F)(F)F)cc6Cl)C(=O)C5(c5ccc(Cl)cc5)C4c4ccc(O)cc4Cl)C3C2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C40H29Cl3F3N7O9/c1-49(2)33-29(52(59)60)12-20(13-30(33)53(61)62)50-35(55)24-10-9-22-25(31(24)37(50)57)15-26-36(56)51(48-34-28(43)11-18(16-47-34)40(44,45)46)38(58)39(26,17-3-5-19(41)6-4-17)32(22)23-8-7-21(54)14-27(23)42/h3-9,11-14,16,24-26,31-32,54H,10,15H2,1-2H3,(H,47,48)
• InChIKey: XZKYQYCJMQLYFF-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 209.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.06
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-(dimethylamino)-3,5-dinitrophenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-(dimethylamino)-3,5-dinitrophenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3430257) is 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-(dimethylamino)-3,5-dinitrophenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-(dimethylamino)-3,5-dinitrophenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-(dimethylamino)-3,5-dinitrophenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ncc(C(F)(F)F)cc6Cl)C(=O)C5(c5ccc(Cl)cc5)C4c4ccc(O)cc4Cl)C3C2=O)cc1[N+](=O)[O-].

What is the InChIKey of 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-(dimethylamino)-3,5-dinitrophenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is XZKYQYCJMQLYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29Cl3F3N7O9/c1-49(2)33-29(52(59)60)12-20(13-30(33)53(61)62)50-35(55)24-10-9-22-25(31(24)37(50)57)15-26-36(56)51(48-34-28(43)11-18(16-47-34)40(44,45)46)38(58)39(26,17-3-5-19(41)6-4-17)32(22)23-8-7-21(54)14-27(23)42/h3-9,11-14,16,24-26,31-32,54H,10,15H2,1-2H3,(H,47,48).

What are the key properties of 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-(dimethylamino)-3,5-dinitrophenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-(dimethylamino)-3,5-dinitrophenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 915.06 g/mol, XLogP of 7.84, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-(dimethylamino)-3,5-dinitrophenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3430257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).