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

C63H58O4 — CID 118652630

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

2-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane (PubChem CID 118652630) has the molecular formula C63H58O4 and a molecular weight of 879.15 g/mol. Its IUPAC name is 2-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane
• PubChem CID: 118652630
• Molecular Formula: C63H58O4
• Molecular Weight: 879.15 g/mol
• Exact Mass: 878.43
• IUPAC Name: 2-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane
• SMILES: CC(C)(C)c1cc2ccc3ccc(-c4ccc5c(c4)C(CCCOCC4CO4)(COCC4CO4)c4cc(-c6ccc7ccc8cc(C(C)(C)C)cc9ccc6c7c89)ccc4-5)c4ccc(c1)c2c34
• InChI: InChI=1S/C63H58O4/c1-61(2,3)45-26-41-10-8-37-12-18-49(53-22-16-43(28-45)57(41)59(37)53)39-14-20-51-52-21-15-40(31-56(52)63(55(51)30-39,36-65-33-48-35-67-48)24-7-25-64-32-47-34-66-47)50-19-13-38-9-11-42-27-46(62(4,5)6)29-44-17-23-54(50)60(38)58(42)44/h8-23,26-31,47-48H,7,24-25,32-36H2,1-6H3
• InChIKey: JRKBVKQSQSEXRL-UHFFFAOYSA-N
• XLogP: 15.29
• TPSA: 43.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.15
LogP ≤ 5	15.29
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-bis(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane?

The IUPAC name of 2-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane (CID 118652630) is 2-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane.

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

The canonical SMILES for 2-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane is CC(C)(C)c1cc2ccc3ccc(-c4ccc5c(c4)C(CCCOCC4CO4)(COCC4CO4)c4cc(-c6ccc7ccc8cc(C(C)(C)C)cc9ccc6c7c89)ccc4-5)c4ccc(c1)c2c34.

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

The InChIKey is JRKBVKQSQSEXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H58O4/c1-61(2,3)45-26-41-10-8-37-12-18-49(53-22-16-43(28-45)57(41)59(37)53)39-14-20-51-52-21-15-40(31-56(52)63(55(51)30-39,36-65-33-48-35-67-48)24-7-25-64-32-47-34-66-47)50-19-13-38-9-11-42-27-46(62(4,5)6)29-44-17-23-54(50)60(38)58(42)44/h8-23,26-31,47-48H,7,24-25,32-36H2,1-6H3.

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

2-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane has a molecular weight of 879.15 g/mol, XLogP of 15.29, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane is sourced from PubChem (CID 118652630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).