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

C60H50F6O2 — CID 129056164

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

5-[9-but-1-en-2-yl-2-[7-(7-tert-butylpyren-1-yl)-9,9-bis(trifluoromethyl)fluoren-2-yl]fluoren-9-yl]pentyl prop-2-enoate (PubChem CID 129056164) has the molecular formula C60H50F6O2 and a molecular weight of 917.05 g/mol. Its IUPAC name is 5-[9-but-1-en-2-yl-2-[7-(7-tert-butylpyren-1-yl)-9,9-bis(trifluoromethyl)fluoren-2-yl]fluoren-9-yl]pentyl prop-2-enoate.

Molecular Properties

• Compound Name: 5-[9-but-1-en-2-yl-2-[7-(7-tert-butylpyren-1-yl)-9,9-bis(trifluoromethyl)fluoren-2-yl]fluoren-9-yl]pentyl prop-2-enoate
• PubChem CID: 129056164
• Molecular Formula: C60H50F6O2
• Molecular Weight: 917.05 g/mol
• Exact Mass: 916.37
• IUPAC Name: 5-[9-but-1-en-2-yl-2-[7-(7-tert-butylpyren-1-yl)-9,9-bis(trifluoromethyl)fluoren-2-yl]fluoren-9-yl]pentyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCCC1(C(=C)CC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C(F)(F)F)(C(F)(F)F)c3cc(-c5ccc6ccc7cc(C(C)(C)C)cc8ccc5c6c78)ccc3-4)cc21
• InChI: InChI=1S/C60H50F6O2/c1-7-35(3)57(28-12-9-13-29-68-53(67)8-2)49-15-11-10-14-44(49)45-24-19-37(32-50(45)57)38-20-25-46-47-26-21-39(34-52(47)58(51(46)33-38,59(61,62)63)60(64,65)66)43-23-18-36-16-17-40-30-42(56(4,5)6)31-41-22-27-48(43)55(36)54(40)41/h8,10-11,14-27,30-34H,2-3,7,9,12-13,28-29H2,1,4-6H3
• InChIKey: FWJOWPQZSDFXAR-UHFFFAOYSA-N
• XLogP: 17.13
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.05
LogP ≤ 5	17.13
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-[9-but-1-en-2-yl-2-[7-(7-tert-butylpyren-1-yl)-9,9-bis(trifluoromethyl)fluoren-2-yl]fluoren-9-yl]pentyl prop-2-enoate?

The IUPAC name of 5-[9-but-1-en-2-yl-2-[7-(7-tert-butylpyren-1-yl)-9,9-bis(trifluoromethyl)fluoren-2-yl]fluoren-9-yl]pentyl prop-2-enoate (CID 129056164) is 5-[9-but-1-en-2-yl-2-[7-(7-tert-butylpyren-1-yl)-9,9-bis(trifluoromethyl)fluoren-2-yl]fluoren-9-yl]pentyl prop-2-enoate.

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

The canonical SMILES for 5-[9-but-1-en-2-yl-2-[7-(7-tert-butylpyren-1-yl)-9,9-bis(trifluoromethyl)fluoren-2-yl]fluoren-9-yl]pentyl prop-2-enoate is C=CC(=O)OCCCCCC1(C(=C)CC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C(F)(F)F)(C(F)(F)F)c3cc(-c5ccc6ccc7cc(C(C)(C)C)cc8ccc5c6c78)ccc3-4)cc21.

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

The InChIKey is FWJOWPQZSDFXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50F6O2/c1-7-35(3)57(28-12-9-13-29-68-53(67)8-2)49-15-11-10-14-44(49)45-24-19-37(32-50(45)57)38-20-25-46-47-26-21-39(34-52(47)58(51(46)33-38,59(61,62)63)60(64,65)66)43-23-18-36-16-17-40-30-42(56(4,5)6)31-41-22-27-48(43)55(36)54(40)41/h8,10-11,14-27,30-34H,2-3,7,9,12-13,28-29H2,1,4-6H3.

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

5-[9-but-1-en-2-yl-2-[7-(7-tert-butylpyren-1-yl)-9,9-bis(trifluoromethyl)fluoren-2-yl]fluoren-9-yl]pentyl prop-2-enoate has a molecular weight of 917.05 g/mol, XLogP of 17.13, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-but-1-en-2-yl-2-[7-(7-tert-butylpyren-1-yl)-9,9-bis(trifluoromethyl)fluoren-2-yl]fluoren-9-yl]pentyl prop-2-enoate is sourced from PubChem (CID 129056164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).