5,11-dibromo-13-(trityloxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene

C36H30Br2O — CID 58729435

About 5,11-dibromo-13-(trityloxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene

5,11-dibromo-13-(trityloxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene (PubChem CID 58729435) has the molecular formula C36H30Br2O and a molecular weight of 638.44 g/mol. Its IUPAC name is 5,11-dibromo-13-(trityloxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene.

Molecular Properties

• Compound Name: 5,11-dibromo-13-(trityloxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
• PubChem CID: 58729435
• Molecular Formula: C36H30Br2O
• Molecular Weight: 638.44 g/mol
• Exact Mass: 636.07
• IUPAC Name: 5,11-dibromo-13-(trityloxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
• SMILES: Brc1cc2c(COC(c3ccccc3)(c3ccccc3)c3ccccc3)cc1CCc1ccc(c(Br)c1)CC2
• InChI: InChI=1S/C36H30Br2O/c37-34-22-26-16-18-27(34)20-21-28-24-35(38)29(19-17-26)23-30(28)25-39-36(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-16,18,22-24H,17,19-21,25H2
• InChIKey: OYNHRVNZAQFDHQ-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.44
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,11-dibromo-13-(trityloxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene?

The IUPAC name of 5,11-dibromo-13-(trityloxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene (CID 58729435) is 5,11-dibromo-13-(trityloxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene.

What is the SMILES notation for 5,11-dibromo-13-(trityloxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene?

The canonical SMILES for 5,11-dibromo-13-(trityloxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene is Brc1cc2c(COC(c3ccccc3)(c3ccccc3)c3ccccc3)cc1CCc1ccc(c(Br)c1)CC2.

What is the InChIKey of 5,11-dibromo-13-(trityloxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene?

The InChIKey is OYNHRVNZAQFDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Br2O/c37-34-22-26-16-18-27(34)20-21-28-24-35(38)29(19-17-26)23-30(28)25-39-36(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-16,18,22-24H,17,19-21,25H2.

What are the key properties of 5,11-dibromo-13-(trityloxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene?

5,11-dibromo-13-(trityloxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene has a molecular weight of 638.44 g/mol, XLogP of 9.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11-dibromo-13-(trityloxymethyl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene is sourced from PubChem (CID 58729435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).