3-[7-[7-tert-butyl-3-[7-(3-hydroxypropyl)-9,9-dimethylfluoren-2-yl]pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol

C56H54O2 — CID 90400395

About 3-[7-[7-tert-butyl-3-[7-(3-hydroxypropyl)-9,9-dimethylfluoren-2-yl]pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol

3-[7-[7-tert-butyl-3-[7-(3-hydroxypropyl)-9,9-dimethylfluoren-2-yl]pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol (PubChem CID 90400395) has the molecular formula C56H54O2 and a molecular weight of 759.05 g/mol. Its IUPAC name is 3-[7-[7-tert-butyl-3-[7-(3-hydroxypropyl)-9,9-dimethylfluoren-2-yl]pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[7-[7-tert-butyl-3-[7-(3-hydroxypropyl)-9,9-dimethylfluoren-2-yl]pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol
• PubChem CID: 90400395
• Molecular Formula: C56H54O2
• Molecular Weight: 759.05 g/mol
• Exact Mass: 758.41
• IUPAC Name: 3-[7-[7-tert-butyl-3-[7-(3-hydroxypropyl)-9,9-dimethylfluoren-2-yl]pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol
• SMILES: CC(C)(C)c1cc2ccc3c(-c4ccc5c(c4)C(C)(C)c4cc(CCCO)ccc4-5)cc(-c4ccc5c(c4)C(C)(C)c4cc(CCCO)ccc4-5)c4ccc(c1)c2c34
• InChI: InChI=1S/C56H54O2/c1-54(2,3)39-28-37-16-22-44-46(35-14-20-42-40-18-12-33(10-8-24-57)26-48(40)55(4,5)50(42)30-35)32-47(45-23-17-38(29-39)52(37)53(44)45)36-15-21-43-41-19-13-34(11-9-25-58)27-49(41)56(6,7)51(43)31-36/h12-23,26-32,57-58H,8-11,24-25H2,1-7H3
• InChIKey: VVKRSNSEFZWWLR-UHFFFAOYSA-N
• XLogP: 13.68
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.05
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[7-tert-butyl-3-[7-(3-hydroxypropyl)-9,9-dimethylfluoren-2-yl]pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol?

The IUPAC name of 3-[7-[7-tert-butyl-3-[7-(3-hydroxypropyl)-9,9-dimethylfluoren-2-yl]pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol (CID 90400395) is 3-[7-[7-tert-butyl-3-[7-(3-hydroxypropyl)-9,9-dimethylfluoren-2-yl]pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol.

What is the SMILES notation for 3-[7-[7-tert-butyl-3-[7-(3-hydroxypropyl)-9,9-dimethylfluoren-2-yl]pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol?

The canonical SMILES for 3-[7-[7-tert-butyl-3-[7-(3-hydroxypropyl)-9,9-dimethylfluoren-2-yl]pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol is CC(C)(C)c1cc2ccc3c(-c4ccc5c(c4)C(C)(C)c4cc(CCCO)ccc4-5)cc(-c4ccc5c(c4)C(C)(C)c4cc(CCCO)ccc4-5)c4ccc(c1)c2c34.

What is the InChIKey of 3-[7-[7-tert-butyl-3-[7-(3-hydroxypropyl)-9,9-dimethylfluoren-2-yl]pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol?

The InChIKey is VVKRSNSEFZWWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H54O2/c1-54(2,3)39-28-37-16-22-44-46(35-14-20-42-40-18-12-33(10-8-24-57)26-48(40)55(4,5)50(42)30-35)32-47(45-23-17-38(29-39)52(37)53(44)45)36-15-21-43-41-19-13-34(11-9-25-58)27-49(41)56(6,7)51(43)31-36/h12-23,26-32,57-58H,8-11,24-25H2,1-7H3.

What are the key properties of 3-[7-[7-tert-butyl-3-[7-(3-hydroxypropyl)-9,9-dimethylfluoren-2-yl]pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol?

3-[7-[7-tert-butyl-3-[7-(3-hydroxypropyl)-9,9-dimethylfluoren-2-yl]pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol has a molecular weight of 759.05 g/mol, XLogP of 13.68, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[7-tert-butyl-3-[7-(3-hydroxypropyl)-9,9-dimethylfluoren-2-yl]pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol is sourced from PubChem (CID 90400395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).