2-[3-[2-(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propoxymethyl]oxirane

C41H38O2 — CID 118655228

About 2-[3-[2-(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propoxymethyl]oxirane

2-[3-[2-(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propoxymethyl]oxirane (PubChem CID 118655228) has the molecular formula C41H38O2 and a molecular weight of 562.75 g/mol. Its IUPAC name is 2-[3-[2-(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propoxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[3-[2-(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propoxymethyl]oxirane
• PubChem CID: 118655228
• Molecular Formula: C41H38O2
• Molecular Weight: 562.75 g/mol
• Exact Mass: 562.29
• IUPAC Name: 2-[3-[2-(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propoxymethyl]oxirane
• SMILES: C=CC1(CCCOCC2CO2)c2ccccc2-c2ccc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)cc21
• InChI: InChI=1S/C41H38O2/c1-5-41(19-8-20-42-24-31-25-43-31)36-10-7-6-9-33(36)34-17-14-27(23-37(34)41)32-16-13-26-11-12-28-21-30(40(2,3)4)22-29-15-18-35(32)39(26)38(28)29/h5-7,9-18,21-23,31H,1,8,19-20,24-25H2,2-4H3
• InChIKey: RVYBKXUDCNJTSL-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 21.76 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.75
LogP ≤ 5	10.20
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propoxymethyl]oxirane?

The IUPAC name of 2-[3-[2-(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propoxymethyl]oxirane (CID 118655228) is 2-[3-[2-(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propoxymethyl]oxirane.

What is the SMILES notation for 2-[3-[2-(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propoxymethyl]oxirane?

The canonical SMILES for 2-[3-[2-(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propoxymethyl]oxirane is C=CC1(CCCOCC2CO2)c2ccccc2-c2ccc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)cc21.

What is the InChIKey of 2-[3-[2-(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propoxymethyl]oxirane?

The InChIKey is RVYBKXUDCNJTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38O2/c1-5-41(19-8-20-42-24-31-25-43-31)36-10-7-6-9-33(36)34-17-14-27(23-37(34)41)32-16-13-26-11-12-28-21-30(40(2,3)4)22-29-15-18-35(32)39(26)38(28)29/h5-7,9-18,21-23,31H,1,8,19-20,24-25H2,2-4H3.

What are the key properties of 2-[3-[2-(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propoxymethyl]oxirane?

2-[3-[2-(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propoxymethyl]oxirane has a molecular weight of 562.75 g/mol, XLogP of 10.20, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propoxymethyl]oxirane is sourced from PubChem (CID 118655228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).