2-[9-(2-ethylhexyl)-9-[6-(oxan-2-yloxy)hexyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C44H68B2O6 — CID 102046739

IUPAC2-[9-(2-ethylhexyl)-9-[6-(oxan-2-yloxy)hexyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCC(CC)CC1(CCCCCCOC2CCCCO2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C44H68B2O6/c1-11-13-20-32(12-2)31-44(26-17-14-15-18-27-47-39-21-16-19-28-48-39)37-29-33(45-49-40(3,4)41(5,6)50-45)22-24-35(37)36-25-23-34(30-38(36)44)46-51-42(7,8)43(9,10)52-46/h22-25,29-30,32,39H,11-21,26-28,31H2,1-10H3
InChIKeyGLTVSGUAGBSYKZ-UHFFFAOYSA-N
MW714.65 g/mol
LogP9.65
Rot. Bonds16

About 2-[9-(2-ethylhexyl)-9-[6-(oxan-2-yloxy)hexyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[9-(2-ethylhexyl)-9-[6-(oxan-2-yloxy)hexyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 102046739) has the molecular formula C44H68B2O6 and a molecular weight of 714.65 g/mol. Its IUPAC name is 2-[9-(2-ethylhexyl)-9-[6-(oxan-2-yloxy)hexyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[9-(2-ethylhexyl)-9-[6-(oxan-2-yloxy)hexyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID102046739
Molecular FormulaC44H68B2O6
Molecular Weight714.65 g/mol
Exact Mass714.52
IUPAC Name2-[9-(2-ethylhexyl)-9-[6-(oxan-2-yloxy)hexyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCC(CC)CC1(CCCCCCOC2CCCCO2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C44H68B2O6/c1-11-13-20-32(12-2)31-44(26-17-14-15-18-27-47-39-21-16-19-28-48-39)37-29-33(45-49-40(3,4)41(5,6)50-45)22-24-35(37)36-25-23-34(30-38(36)44)46-51-42(7,8)43(9,10)52-46/h22-25,29-30,32,39H,11-21,26-28,31H2,1-10H3
InChIKeyGLTVSGUAGBSYKZ-UHFFFAOYSA-N
XLogP9.65
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.65
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(2-ethylhexyl)-9-[6-(oxan-2-yloxy)hexyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[9-(2-ethylhexyl)-9-[6-(oxan-2-yloxy)hexyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 102046739) is 2-[9-(2-ethylhexyl)-9-[6-(oxan-2-yloxy)hexyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[9-(2-ethylhexyl)-9-[6-(oxan-2-yloxy)hexyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[9-(2-ethylhexyl)-9-[6-(oxan-2-yloxy)hexyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCC(CC)CC1(CCCCCCOC2CCCCO2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 2-[9-(2-ethylhexyl)-9-[6-(oxan-2-yloxy)hexyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is GLTVSGUAGBSYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68B2O6/c1-11-13-20-32(12-2)31-44(26-17-14-15-18-27-47-39-21-16-19-28-48-39)37-29-33(45-49-40(3,4)41(5,6)50-45)22-24-35(37)36-25-23-34(30-38(36)44)46-51-42(7,8)43(9,10)52-46/h22-25,29-30,32,39H,11-21,26-28,31H2,1-10H3.
What are the key properties of 2-[9-(2-ethylhexyl)-9-[6-(oxan-2-yloxy)hexyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[9-(2-ethylhexyl)-9-[6-(oxan-2-yloxy)hexyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 714.65 g/mol, XLogP of 9.65, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2-ethylhexyl)-9-[6-(oxan-2-yloxy)hexyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 102046739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).