2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane

C43H42O4 — CID 118652623

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

2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane (PubChem CID 118652623) has the molecular formula C43H42O4 and a molecular weight of 622.81 g/mol. Its IUPAC name is 2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane
• PubChem CID: 118652623
• Molecular Formula: C43H42O4
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.31
• IUPAC Name: 2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane
• SMILES: CC(C)(C)c1cc2ccc3ccc(-c4ccc5c(c4)C(CCCOCC4CO4)(COCC4CO4)c4ccccc4-5)c4ccc(c1)c2c34
• InChI: InChI=1S/C43H42O4/c1-42(2,3)31-19-29-10-9-27-11-14-34(37-16-13-30(20-31)40(29)41(27)37)28-12-15-36-35-7-4-5-8-38(35)43(39(36)21-28,26-45-23-33-25-47-33)17-6-18-44-22-32-24-46-32/h4-5,7-16,19-21,32-33H,6,17-18,22-26H2,1-3H3
• InChIKey: HJGRWPTYLKJZHN-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 43.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.81
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane?

The IUPAC name of 2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane (CID 118652623) is 2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane.

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

The canonical SMILES for 2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane is CC(C)(C)c1cc2ccc3ccc(-c4ccc5c(c4)C(CCCOCC4CO4)(COCC4CO4)c4ccccc4-5)c4ccc(c1)c2c34.

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

The InChIKey is HJGRWPTYLKJZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42O4/c1-42(2,3)31-19-29-10-9-27-11-14-34(37-16-13-30(20-31)40(29)41(27)37)28-12-15-36-35-7-4-5-8-38(35)43(39(36)21-28,26-45-23-33-25-47-33)17-6-18-44-22-32-24-46-32/h4-5,7-16,19-21,32-33H,6,17-18,22-26H2,1-3H3.

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

2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane has a molecular weight of 622.81 g/mol, XLogP of 9.43, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane is sourced from PubChem (CID 118652623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).