[2-(7-bromo-9,9-dimethylfluoren-2-yl)-7-(9,9-dimethylfluoren-2-yl)-9-(prop-2-enoyloxymethyl)fluoren-9-yl]methyl prop-2-enoate

C51H41BrO4 — CID 129041353

About [2-(7-bromo-9,9-dimethylfluoren-2-yl)-7-(9,9-dimethylfluoren-2-yl)-9-(prop-2-enoyloxymethyl)fluoren-9-yl]methyl prop-2-enoate

[2-(7-bromo-9,9-dimethylfluoren-2-yl)-7-(9,9-dimethylfluoren-2-yl)-9-(prop-2-enoyloxymethyl)fluoren-9-yl]methyl prop-2-enoate (PubChem CID 129041353) has the molecular formula C51H41BrO4 and a molecular weight of 797.79 g/mol. Its IUPAC name is [2-(7-bromo-9,9-dimethylfluoren-2-yl)-7-(9,9-dimethylfluoren-2-yl)-9-(prop-2-enoyloxymethyl)fluoren-9-yl]methyl prop-2-enoate.

Molecular Properties

• Compound Name: [2-(7-bromo-9,9-dimethylfluoren-2-yl)-7-(9,9-dimethylfluoren-2-yl)-9-(prop-2-enoyloxymethyl)fluoren-9-yl]methyl prop-2-enoate
• PubChem CID: 129041353
• Molecular Formula: C51H41BrO4
• Molecular Weight: 797.79 g/mol
• Exact Mass: 796.22
• IUPAC Name: [2-(7-bromo-9,9-dimethylfluoren-2-yl)-7-(9,9-dimethylfluoren-2-yl)-9-(prop-2-enoyloxymethyl)fluoren-9-yl]methyl prop-2-enoate
• SMILES: C=CC(=O)OCC1(COC(=O)C=C)c2cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)ccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(Br)ccc3-4)cc21
• InChI: InChI=1S/C51H41BrO4/c1-7-47(53)55-28-51(29-56-48(54)8-2)45-25-32(30-13-18-36-35-11-9-10-12-41(35)49(3,4)42(36)23-30)15-20-39(45)40-21-16-33(26-46(40)51)31-14-19-37-38-22-17-34(52)27-44(38)50(5,6)43(37)24-31/h7-27H,1-2,28-29H2,3-6H3
• InChIKey: LWHZCESQKXLALS-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.79
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(7-bromo-9,9-dimethylfluoren-2-yl)-7-(9,9-dimethylfluoren-2-yl)-9-(prop-2-enoyloxymethyl)fluoren-9-yl]methyl prop-2-enoate?

The IUPAC name of [2-(7-bromo-9,9-dimethylfluoren-2-yl)-7-(9,9-dimethylfluoren-2-yl)-9-(prop-2-enoyloxymethyl)fluoren-9-yl]methyl prop-2-enoate (CID 129041353) is [2-(7-bromo-9,9-dimethylfluoren-2-yl)-7-(9,9-dimethylfluoren-2-yl)-9-(prop-2-enoyloxymethyl)fluoren-9-yl]methyl prop-2-enoate.

What is the SMILES notation for [2-(7-bromo-9,9-dimethylfluoren-2-yl)-7-(9,9-dimethylfluoren-2-yl)-9-(prop-2-enoyloxymethyl)fluoren-9-yl]methyl prop-2-enoate?

The canonical SMILES for [2-(7-bromo-9,9-dimethylfluoren-2-yl)-7-(9,9-dimethylfluoren-2-yl)-9-(prop-2-enoyloxymethyl)fluoren-9-yl]methyl prop-2-enoate is C=CC(=O)OCC1(COC(=O)C=C)c2cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)ccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(Br)ccc3-4)cc21.

What is the InChIKey of [2-(7-bromo-9,9-dimethylfluoren-2-yl)-7-(9,9-dimethylfluoren-2-yl)-9-(prop-2-enoyloxymethyl)fluoren-9-yl]methyl prop-2-enoate?

The InChIKey is LWHZCESQKXLALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H41BrO4/c1-7-47(53)55-28-51(29-56-48(54)8-2)45-25-32(30-13-18-36-35-11-9-10-12-41(35)49(3,4)42(36)23-30)15-20-39(45)40-21-16-33(26-46(40)51)31-14-19-37-38-22-17-34(52)27-44(38)50(5,6)43(37)24-31/h7-27H,1-2,28-29H2,3-6H3.

What are the key properties of [2-(7-bromo-9,9-dimethylfluoren-2-yl)-7-(9,9-dimethylfluoren-2-yl)-9-(prop-2-enoyloxymethyl)fluoren-9-yl]methyl prop-2-enoate?

[2-(7-bromo-9,9-dimethylfluoren-2-yl)-7-(9,9-dimethylfluoren-2-yl)-9-(prop-2-enoyloxymethyl)fluoren-9-yl]methyl prop-2-enoate has a molecular weight of 797.79 g/mol, XLogP of 12.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(7-bromo-9,9-dimethylfluoren-2-yl)-7-(9,9-dimethylfluoren-2-yl)-9-(prop-2-enoyloxymethyl)fluoren-9-yl]methyl prop-2-enoate is sourced from PubChem (CID 129041353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).