1-ethyl-4-[4-[4,4,5-trimethyl-5-[4-methyl-7-[4,5,5-trimethyl-2-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-1,3,2-dioxaborolan-4-yl]heptyl]-1,3,2-dioxaborolan-2-yl]phenyl]pyrazole

C41H58B2N4O4 — CID 144611858

About 1-ethyl-4-[4-[4,4,5-trimethyl-5-[4-methyl-7-[4,5,5-trimethyl-2-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-1,3,2-dioxaborolan-4-yl]heptyl]-1,3,2-dioxaborolan-2-yl]phenyl]pyrazole

1-ethyl-4-[4-[4,4,5-trimethyl-5-[4-methyl-7-[4,5,5-trimethyl-2-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-1,3,2-dioxaborolan-4-yl]heptyl]-1,3,2-dioxaborolan-2-yl]phenyl]pyrazole (PubChem CID 144611858) has the molecular formula C41H58B2N4O4 and a molecular weight of 692.56 g/mol. Its IUPAC name is 1-ethyl-4-[4-[4,4,5-trimethyl-5-[4-methyl-7-[4,5,5-trimethyl-2-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-1,3,2-dioxaborolan-4-yl]heptyl]-1,3,2-dioxaborolan-2-yl]phenyl]pyrazole.

Molecular Properties

• Compound Name: 1-ethyl-4-[4-[4,4,5-trimethyl-5-[4-methyl-7-[4,5,5-trimethyl-2-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-1,3,2-dioxaborolan-4-yl]heptyl]-1,3,2-dioxaborolan-2-yl]phenyl]pyrazole
• PubChem CID: 144611858
• Molecular Formula: C41H58B2N4O4
• Molecular Weight: 692.56 g/mol
• Exact Mass: 692.46
• IUPAC Name: 1-ethyl-4-[4-[4,4,5-trimethyl-5-[4-methyl-7-[4,5,5-trimethyl-2-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-1,3,2-dioxaborolan-4-yl]heptyl]-1,3,2-dioxaborolan-2-yl]phenyl]pyrazole
• SMILES: CCn1cc(-c2ccc(B3OC(C)(C)C(C)(CCCC(C)CCCC4(C)OB(c5ccc(-c6cnn(C(C)C)c6)cc5)OC4(C)C)O3)cc2)cn1
• InChI: InChI=1S/C41H58B2N4O4/c1-11-46-28-34(26-44-46)32-16-20-36(21-17-32)42-48-38(5,6)40(9,50-42)24-12-14-31(4)15-13-25-41(10)39(7,8)49-43(51-41)37-22-18-33(19-23-37)35-27-45-47(29-35)30(2)3/h16-23,26-31H,11-15,24-25H2,1-10H3
• InChIKey: AVTAXXXOSPQNBW-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 72.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.56
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[4-[4,4,5-trimethyl-5-[4-methyl-7-[4,5,5-trimethyl-2-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-1,3,2-dioxaborolan-4-yl]heptyl]-1,3,2-dioxaborolan-2-yl]phenyl]pyrazole?

The IUPAC name of 1-ethyl-4-[4-[4,4,5-trimethyl-5-[4-methyl-7-[4,5,5-trimethyl-2-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-1,3,2-dioxaborolan-4-yl]heptyl]-1,3,2-dioxaborolan-2-yl]phenyl]pyrazole (CID 144611858) is 1-ethyl-4-[4-[4,4,5-trimethyl-5-[4-methyl-7-[4,5,5-trimethyl-2-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-1,3,2-dioxaborolan-4-yl]heptyl]-1,3,2-dioxaborolan-2-yl]phenyl]pyrazole.

What is the SMILES notation for 1-ethyl-4-[4-[4,4,5-trimethyl-5-[4-methyl-7-[4,5,5-trimethyl-2-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-1,3,2-dioxaborolan-4-yl]heptyl]-1,3,2-dioxaborolan-2-yl]phenyl]pyrazole?

The canonical SMILES for 1-ethyl-4-[4-[4,4,5-trimethyl-5-[4-methyl-7-[4,5,5-trimethyl-2-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-1,3,2-dioxaborolan-4-yl]heptyl]-1,3,2-dioxaborolan-2-yl]phenyl]pyrazole is CCn1cc(-c2ccc(B3OC(C)(C)C(C)(CCCC(C)CCCC4(C)OB(c5ccc(-c6cnn(C(C)C)c6)cc5)OC4(C)C)O3)cc2)cn1.

What is the InChIKey of 1-ethyl-4-[4-[4,4,5-trimethyl-5-[4-methyl-7-[4,5,5-trimethyl-2-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-1,3,2-dioxaborolan-4-yl]heptyl]-1,3,2-dioxaborolan-2-yl]phenyl]pyrazole?

The InChIKey is AVTAXXXOSPQNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58B2N4O4/c1-11-46-28-34(26-44-46)32-16-20-36(21-17-32)42-48-38(5,6)40(9,50-42)24-12-14-31(4)15-13-25-41(10)39(7,8)49-43(51-41)37-22-18-33(19-23-37)35-27-45-47(29-35)30(2)3/h16-23,26-31H,11-15,24-25H2,1-10H3.

What are the key properties of 1-ethyl-4-[4-[4,4,5-trimethyl-5-[4-methyl-7-[4,5,5-trimethyl-2-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-1,3,2-dioxaborolan-4-yl]heptyl]-1,3,2-dioxaborolan-2-yl]phenyl]pyrazole?

1-ethyl-4-[4-[4,4,5-trimethyl-5-[4-methyl-7-[4,5,5-trimethyl-2-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-1,3,2-dioxaborolan-4-yl]heptyl]-1,3,2-dioxaborolan-2-yl]phenyl]pyrazole has a molecular weight of 692.56 g/mol, XLogP of 8.25, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-[4-[4,4,5-trimethyl-5-[4-methyl-7-[4,5,5-trimethyl-2-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-1,3,2-dioxaborolan-4-yl]heptyl]-1,3,2-dioxaborolan-2-yl]phenyl]pyrazole is sourced from PubChem (CID 144611858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).