4-[2-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(4-hydroxybutyl)fluoren-9-yl]butan-1-ol

C56H54O2 — CID 90400378

About 4-[2-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(4-hydroxybutyl)fluoren-9-yl]butan-1-ol

4-[2-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(4-hydroxybutyl)fluoren-9-yl]butan-1-ol (PubChem CID 90400378) has the molecular formula C56H54O2 and a molecular weight of 759.05 g/mol. Its IUPAC name is 4-[2-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(4-hydroxybutyl)fluoren-9-yl]butan-1-ol.

Molecular Properties

• Compound Name: 4-[2-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(4-hydroxybutyl)fluoren-9-yl]butan-1-ol
• PubChem CID: 90400378
• Molecular Formula: C56H54O2
• Molecular Weight: 759.05 g/mol
• Exact Mass: 758.41
• IUPAC Name: 4-[2-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(4-hydroxybutyl)fluoren-9-yl]butan-1-ol
• SMILES: CC(C)(C)c1cc2ccc3ccc(-c4ccc5c(c4)C(C)(C)c4cc(-c6ccc7c(c6)C(CCCCO)(CCCCO)c6ccccc6-7)ccc4-5)c4ccc(c1)c2c34
• InChI: InChI=1S/C56H54O2/c1-54(2,3)41-30-39-15-14-35-16-21-42(47-25-20-40(31-41)52(39)53(35)47)38-19-24-45-44-22-17-36(32-49(44)55(4,5)50(45)34-38)37-18-23-46-43-12-6-7-13-48(43)56(51(46)33-37,26-8-10-28-57)27-9-11-29-58/h6-7,12-25,30-34,57-58H,8-11,26-29H2,1-5H3
• InChIKey: QGKUANHQQCKFJK-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.05
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(4-hydroxybutyl)fluoren-9-yl]butan-1-ol?

The IUPAC name of 4-[2-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(4-hydroxybutyl)fluoren-9-yl]butan-1-ol (CID 90400378) is 4-[2-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(4-hydroxybutyl)fluoren-9-yl]butan-1-ol.

What is the SMILES notation for 4-[2-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(4-hydroxybutyl)fluoren-9-yl]butan-1-ol?

The canonical SMILES for 4-[2-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(4-hydroxybutyl)fluoren-9-yl]butan-1-ol is CC(C)(C)c1cc2ccc3ccc(-c4ccc5c(c4)C(C)(C)c4cc(-c6ccc7c(c6)C(CCCCO)(CCCCO)c6ccccc6-7)ccc4-5)c4ccc(c1)c2c34.

What is the InChIKey of 4-[2-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(4-hydroxybutyl)fluoren-9-yl]butan-1-ol?

The InChIKey is QGKUANHQQCKFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H54O2/c1-54(2,3)41-30-39-15-14-35-16-21-42(47-25-20-40(31-41)52(39)53(35)47)38-19-24-45-44-22-17-36(32-49(44)55(4,5)50(45)34-38)37-18-23-46-43-12-6-7-13-48(43)56(51(46)33-37,26-8-10-28-57)27-9-11-29-58/h6-7,12-25,30-34,57-58H,8-11,26-29H2,1-5H3.

What are the key properties of 4-[2-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(4-hydroxybutyl)fluoren-9-yl]butan-1-ol?

4-[2-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(4-hydroxybutyl)fluoren-9-yl]butan-1-ol has a molecular weight of 759.05 g/mol, XLogP of 14.11, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(4-hydroxybutyl)fluoren-9-yl]butan-1-ol is sourced from PubChem (CID 90400378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).