5-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-9-but-1-en-2-yl-7-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate

C60H55BrO2 — CID 129056178

About 5-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-9-but-1-en-2-yl-7-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate

5-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-9-but-1-en-2-yl-7-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate (PubChem CID 129056178) has the molecular formula C60H55BrO2 and a molecular weight of 888.00 g/mol. Its IUPAC name is 5-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-9-but-1-en-2-yl-7-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate.

Molecular Properties

• Compound Name: 5-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-9-but-1-en-2-yl-7-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate
• PubChem CID: 129056178
• Molecular Formula: C60H55BrO2
• Molecular Weight: 888.00 g/mol
• Exact Mass: 886.34
• IUPAC Name: 5-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-9-but-1-en-2-yl-7-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCCC1(C(=C)CC)c2cc(-c3ccc4c(c3)C(C)(C)c3cc(Br)ccc3-4)ccc2-c2ccc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)cc21
• InChI: InChI=1S/C60H55BrO2/c1-9-36(3)60(28-12-11-13-29-63-55(62)10-2)53-33-39(38-17-23-46-47-27-21-44(61)35-52(47)59(7,8)51(46)32-38)18-24-48(53)49-25-19-40(34-54(49)60)45-22-16-37-14-15-41-30-43(58(4,5)6)31-42-20-26-50(45)57(37)56(41)42/h10,14-27,30-35H,2-3,9,11-13,28-29H2,1,4-8H3
• InChIKey: REGTYUKPQWCGNM-UHFFFAOYSA-N
• XLogP: 16.81
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.00
LogP ≤ 5	16.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-9-but-1-en-2-yl-7-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate?

The IUPAC name of 5-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-9-but-1-en-2-yl-7-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate (CID 129056178) is 5-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-9-but-1-en-2-yl-7-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate.

What is the SMILES notation for 5-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-9-but-1-en-2-yl-7-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate?

The canonical SMILES for 5-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-9-but-1-en-2-yl-7-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate is C=CC(=O)OCCCCCC1(C(=C)CC)c2cc(-c3ccc4c(c3)C(C)(C)c3cc(Br)ccc3-4)ccc2-c2ccc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)cc21.

What is the InChIKey of 5-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-9-but-1-en-2-yl-7-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate?

The InChIKey is REGTYUKPQWCGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H55BrO2/c1-9-36(3)60(28-12-11-13-29-63-55(62)10-2)53-33-39(38-17-23-46-47-27-21-44(61)35-52(47)59(7,8)51(46)32-38)18-24-48(53)49-25-19-40(34-54(49)60)45-22-16-37-14-15-41-30-43(58(4,5)6)31-42-20-26-50(45)57(37)56(41)42/h10,14-27,30-35H,2-3,9,11-13,28-29H2,1,4-8H3.

What are the key properties of 5-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-9-but-1-en-2-yl-7-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate?

5-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-9-but-1-en-2-yl-7-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate has a molecular weight of 888.00 g/mol, XLogP of 16.81, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(7-bromo-9,9-dimethylfluoren-2-yl)-9-but-1-en-2-yl-7-(7-tert-butylpyren-1-yl)fluoren-9-yl]pentyl prop-2-enoate is sourced from PubChem (CID 129056178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).