8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C31H29BrCl2N2O5 — CID 5099535

About 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5099535) has the molecular formula C31H29BrCl2N2O5 and a molecular weight of 660.39 g/mol. Its IUPAC name is 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5099535
• Molecular Formula: C31H29BrCl2N2O5
• Molecular Weight: 660.39 g/mol
• Exact Mass: 658.06
• IUPAC Name: 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC=C3C(CC4(Cl)C(=O)N(CBr)C(=O)C4(Cl)C3c3ccc(O)c4ccccc34)C2C(=O)N1C1CCCCC1
• InChI: InChI=1S/C31H29BrCl2N2O5/c32-15-35-28(40)30(33)14-22-20(10-11-21-24(22)27(39)36(26(21)38)16-6-2-1-3-7-16)25(31(30,34)29(35)41)19-12-13-23(37)18-9-5-4-8-17(18)19/h4-5,8-10,12-13,16,21-22,24-25,37H,1-3,6-7,11,14-15H2
• InChIKey: HKNCGIRKTLXBNC-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.39
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5099535) is 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4(Cl)C(=O)N(CBr)C(=O)C4(Cl)C3c3ccc(O)c4ccccc34)C2C(=O)N1C1CCCCC1.

What is the InChIKey of 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is HKNCGIRKTLXBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrCl2N2O5/c32-15-35-28(40)30(33)14-22-20(10-11-21-24(22)27(39)36(26(21)38)16-6-2-1-3-7-16)25(31(30,34)29(35)41)19-12-13-23(37)18-9-5-4-8-17(18)19/h4-5,8-10,12-13,16,21-22,24-25,37H,1-3,6-7,11,14-15H2.

What are the key properties of 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 660.39 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5099535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).