2-[8-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)chrysen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C29H30B2O4 — CID 88553179

About 2-[8-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)chrysen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[8-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)chrysen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 88553179) has the molecular formula C29H30B2O4 and a molecular weight of 464.18 g/mol. Its IUPAC name is 2-[8-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)chrysen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[8-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)chrysen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 88553179
• Molecular Formula: C29H30B2O4
• Molecular Weight: 464.18 g/mol
• Exact Mass: 464.23
• IUPAC Name: 2-[8-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)chrysen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: C=C1OB(c2ccc3c(ccc4c5ccc(B6OC(C)(C)C(C)(C)O6)cc5ccc34)c2)OC1(C)C
• InChI: InChI=1S/C29H30B2O4/c1-18-27(2,3)33-30(32-18)21-10-14-23-19(16-21)8-12-26-24-15-11-22(17-20(24)9-13-25(23)26)31-34-28(4,5)29(6,7)35-31/h8-17H,1H2,2-7H3
• InChIKey: WGLDVKWMWOMOEN-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.18
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)chrysen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[8-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)chrysen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 88553179) is 2-[8-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)chrysen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[8-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)chrysen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[8-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)chrysen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=C1OB(c2ccc3c(ccc4c5ccc(B6OC(C)(C)C(C)(C)O6)cc5ccc34)c2)OC1(C)C.

What is the InChIKey of 2-[8-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)chrysen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is WGLDVKWMWOMOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30B2O4/c1-18-27(2,3)33-30(32-18)21-10-14-23-19(16-21)8-12-26-24-15-11-22(17-20(24)9-13-25(23)26)31-34-28(4,5)29(6,7)35-31/h8-17H,1H2,2-7H3.

What are the key properties of 2-[8-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)chrysen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[8-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)chrysen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 464.18 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)chrysen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 88553179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).