6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C33H26Cl2FN5O10 — CID 4194004

About 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4194004) has the molecular formula C33H26Cl2FN5O10 and a molecular weight of 742.50 g/mol. Its IUPAC name is 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4194004
• Molecular Formula: C33H26Cl2FN5O10
• Molecular Weight: 742.50 g/mol
• Exact Mass: 741.10
• IUPAC Name: 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(c6ccc(F)cc6)C(=O)C5(Cl)C4c4ccc(CO)o4)C3C2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C33H26Cl2FN5O10/c1-37(2)27-22(40(47)48)11-17(12-23(27)41(49)50)38-28(43)20-9-8-19-21(25(20)29(38)44)13-32(34)30(45)39(16-5-3-15(36)4-6-16)31(46)33(32,35)26(19)24-10-7-18(14-42)51-24/h3-8,10-12,20-21,25-26,42H,9,13-14H2,1-2H3
• InChIKey: GOVVUOBMATZYLS-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 197.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.50
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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'}

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4194004) is 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(c6ccc(F)cc6)C(=O)C5(Cl)C4c4ccc(CO)o4)C3C2=O)cc1[N+](=O)[O-].

What is the InChIKey of 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is GOVVUOBMATZYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26Cl2FN5O10/c1-37(2)27-22(40(47)48)11-17(12-23(27)41(49)50)38-28(43)20-9-8-19-21(25(20)29(38)44)13-32(34)30(45)39(16-5-3-15(36)4-6-16)31(46)33(32,35)26(19)24-10-7-18(14-42)51-24/h3-8,10-12,20-21,25-26,42H,9,13-14H2,1-2H3.

What are the key properties of 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 742.50 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-2-[4-(dimethylamino)-3,5-dinitrophenyl]-8-(4-fluorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4194004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).