4,4,5,5-tetramethyl-2-[9-tetradecyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-1,3,2-dioxaborolane

C41H64B2O4 — CID 140887341

About 4,4,5,5-tetramethyl-2-[9-tetradecyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[9-tetradecyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-1,3,2-dioxaborolane (PubChem CID 140887341) has the molecular formula C41H64B2O4 and a molecular weight of 642.58 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[9-tetradecyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[9-tetradecyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-1,3,2-dioxaborolane
• PubChem CID: 140887341
• Molecular Formula: C41H64B2O4
• Molecular Weight: 642.58 g/mol
• Exact Mass: 642.50
• IUPAC Name: 4,4,5,5-tetramethyl-2-[9-tetradecyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-1,3,2-dioxaborolane
• SMILES: CCCCCCCCCCCCCCC1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1
• InChI: InChI=1S/C41H64B2O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-31-27-32-29-34(42-44-38(2,3)39(4,5)45-42)23-25-36(32)37-26-24-35(30-33(37)28-31)43-46-40(6,7)41(8,9)47-43/h23-26,29-31H,10-22,27-28H2,1-9H3
• InChIKey: MFIPUYSUWDUFLH-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.58
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[9-tetradecyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[9-tetradecyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-1,3,2-dioxaborolane (CID 140887341) is 4,4,5,5-tetramethyl-2-[9-tetradecyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[9-tetradecyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[9-tetradecyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-1,3,2-dioxaborolane is CCCCCCCCCCCCCCC1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[9-tetradecyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-1,3,2-dioxaborolane?

The InChIKey is MFIPUYSUWDUFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64B2O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-31-27-32-29-34(42-44-38(2,3)39(4,5)45-42)23-25-36(32)37-26-24-35(30-33(37)28-31)43-46-40(6,7)41(8,9)47-43/h23-26,29-31H,10-22,27-28H2,1-9H3.

What are the key properties of 4,4,5,5-tetramethyl-2-[9-tetradecyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[9-tetradecyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-1,3,2-dioxaborolane has a molecular weight of 642.58 g/mol, XLogP of 9.76, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[9-tetradecyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 140887341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).