2-[8,11-ditert-butyl-5-(2,5-dimethylhexan-2-yl)perylen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C42H55BO2 — CID 90808425

About 2-[8,11-ditert-butyl-5-(2,5-dimethylhexan-2-yl)perylen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[8,11-ditert-butyl-5-(2,5-dimethylhexan-2-yl)perylen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 90808425) has the molecular formula C42H55BO2 and a molecular weight of 602.71 g/mol. Its IUPAC name is 2-[8,11-ditert-butyl-5-(2,5-dimethylhexan-2-yl)perylen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[8,11-ditert-butyl-5-(2,5-dimethylhexan-2-yl)perylen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 90808425
• Molecular Formula: C42H55BO2
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.43
• IUPAC Name: 2-[8,11-ditert-butyl-5-(2,5-dimethylhexan-2-yl)perylen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC(C)CCC(C)(C)c1cc2cc(B3OC(C)(C)C(C)(C)O3)cc3c4cc(C(C)(C)C)cc5cc(C(C)(C)C)cc(c(c1)c23)c54
• InChI: InChI=1S/C42H55BO2/c1-25(2)15-16-40(9,10)30-19-27-20-31(43-44-41(11,12)42(13,14)45-43)24-35-33-22-29(39(6,7)8)18-26-17-28(38(3,4)5)21-32(36(26)33)34(23-30)37(27)35/h17-25H,15-16H2,1-14H3
• InChIKey: BQUQCIQICPDIEW-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8,11-ditert-butyl-5-(2,5-dimethylhexan-2-yl)perylen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[8,11-ditert-butyl-5-(2,5-dimethylhexan-2-yl)perylen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 90808425) is 2-[8,11-ditert-butyl-5-(2,5-dimethylhexan-2-yl)perylen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[8,11-ditert-butyl-5-(2,5-dimethylhexan-2-yl)perylen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[8,11-ditert-butyl-5-(2,5-dimethylhexan-2-yl)perylen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)CCC(C)(C)c1cc2cc(B3OC(C)(C)C(C)(C)O3)cc3c4cc(C(C)(C)C)cc5cc(C(C)(C)C)cc(c(c1)c23)c54.

What is the InChIKey of 2-[8,11-ditert-butyl-5-(2,5-dimethylhexan-2-yl)perylen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is BQUQCIQICPDIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55BO2/c1-25(2)15-16-40(9,10)30-19-27-20-31(43-44-41(11,12)42(13,14)45-43)24-35-33-22-29(39(6,7)8)18-26-17-28(38(3,4)5)21-32(36(26)33)34(23-30)37(27)35/h17-25H,15-16H2,1-14H3.

What are the key properties of 2-[8,11-ditert-butyl-5-(2,5-dimethylhexan-2-yl)perylen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[8,11-ditert-butyl-5-(2,5-dimethylhexan-2-yl)perylen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 602.71 g/mol, XLogP of 11.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8,11-ditert-butyl-5-(2,5-dimethylhexan-2-yl)perylen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 90808425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).