9-bromo-2-tert-butyl-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C30H26BrNO5 — CID 4075446

About 9-bromo-2-tert-butyl-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

9-bromo-2-tert-butyl-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4075446) has the molecular formula C30H26BrNO5 and a molecular weight of 560.44 g/mol. Its IUPAC name is 9-bromo-2-tert-butyl-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 9-bromo-2-tert-butyl-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4075446
• Molecular Formula: C30H26BrNO5
• Molecular Weight: 560.44 g/mol
• Exact Mass: 559.10
• IUPAC Name: 9-bromo-2-tert-butyl-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC(C)(C)N1C(=O)C2CC=C3C(c4c(O)ccc5ccccc45)C4=C(CC3C2C1=O)C(=O)C(Br)=CC4=O
• InChI: InChI=1S/C30H26BrNO5/c1-30(2,3)32-28(36)17-10-9-16-18(23(17)29(32)37)12-19-25(22(34)13-20(31)27(19)35)26(16)24-15-7-5-4-6-14(15)8-11-21(24)33/h4-9,11,13,17-18,23,26,33H,10,12H2,1-3H3
• InChIKey: IESRZMASXOPQGS-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.44
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-tert-butyl-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 9-bromo-2-tert-butyl-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4075446) is 9-bromo-2-tert-butyl-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 9-bromo-2-tert-butyl-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 9-bromo-2-tert-butyl-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC(C)(C)N1C(=O)C2CC=C3C(c4c(O)ccc5ccccc45)C4=C(CC3C2C1=O)C(=O)C(Br)=CC4=O.

What is the InChIKey of 9-bromo-2-tert-butyl-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is IESRZMASXOPQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrNO5/c1-30(2,3)32-28(36)17-10-9-16-18(23(17)29(32)37)12-19-25(22(34)13-20(31)27(19)35)26(16)24-15-7-5-4-6-14(15)8-11-21(24)33/h4-9,11,13,17-18,23,26,33H,10,12H2,1-3H3.

What are the key properties of 9-bromo-2-tert-butyl-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

9-bromo-2-tert-butyl-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 560.44 g/mol, XLogP of 5.11, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-2-tert-butyl-6-(2-hydroxynaphthalen-1-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4075446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).