2-tert-butyl-4-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-7-(2-methylpropyl)pyrene

C59H54 — CID 59254091

About 2-tert-butyl-4-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-7-(2-methylpropyl)pyrene

2-tert-butyl-4-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-7-(2-methylpropyl)pyrene (PubChem CID 59254091) has the molecular formula C59H54 and a molecular weight of 763.08 g/mol. Its IUPAC name is 2-tert-butyl-4-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-7-(2-methylpropyl)pyrene.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-7-(2-methylpropyl)pyrene
• PubChem CID: 59254091
• Molecular Formula: C59H54
• Molecular Weight: 763.08 g/mol
• Exact Mass: 762.42
• IUPAC Name: 2-tert-butyl-4-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-7-(2-methylpropyl)pyrene
• SMILES: CC(C)Cc1cc2ccc3cc(C(C)(C)C)cc4c(-c5ccc6c(c5)C(C)(C)c5cc(-c7ccc8ccc9cc(C(C)(C)C)cc%10ccc7c8c9%10)ccc5-6)cc(c1)c2c34
• InChI: InChI=1S/C59H54/c1-33(2)23-34-24-38-13-14-41-28-44(58(6,7)8)32-50-49(29-42(25-34)54(38)56(41)50)37-17-21-47-46-20-16-36(30-51(46)59(9,10)52(47)31-37)45-19-15-35-11-12-39-26-43(57(3,4)5)27-40-18-22-48(45)55(35)53(39)40/h11-22,24-33H,23H2,1-10H3
• InChIKey: QHMLIJVVTWIVEZ-UHFFFAOYSA-N
• XLogP: 16.92
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.08
LogP ≤ 5	16.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-7-(2-methylpropyl)pyrene?

The IUPAC name of 2-tert-butyl-4-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-7-(2-methylpropyl)pyrene (CID 59254091) is 2-tert-butyl-4-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-7-(2-methylpropyl)pyrene.

What is the SMILES notation for 2-tert-butyl-4-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-7-(2-methylpropyl)pyrene?

The canonical SMILES for 2-tert-butyl-4-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-7-(2-methylpropyl)pyrene is CC(C)Cc1cc2ccc3cc(C(C)(C)C)cc4c(-c5ccc6c(c5)C(C)(C)c5cc(-c7ccc8ccc9cc(C(C)(C)C)cc%10ccc7c8c9%10)ccc5-6)cc(c1)c2c34.

What is the InChIKey of 2-tert-butyl-4-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-7-(2-methylpropyl)pyrene?

The InChIKey is QHMLIJVVTWIVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H54/c1-33(2)23-34-24-38-13-14-41-28-44(58(6,7)8)32-50-49(29-42(25-34)54(38)56(41)50)37-17-21-47-46-20-16-36(30-51(46)59(9,10)52(47)31-37)45-19-15-35-11-12-39-26-43(57(3,4)5)27-40-18-22-48(45)55(35)53(39)40/h11-22,24-33H,23H2,1-10H3.

What are the key properties of 2-tert-butyl-4-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-7-(2-methylpropyl)pyrene?

2-tert-butyl-4-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-7-(2-methylpropyl)pyrene has a molecular weight of 763.08 g/mol, XLogP of 16.92, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-7-(2-methylpropyl)pyrene is sourced from PubChem (CID 59254091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).