2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C35H53BO2 — CID 11214490

IUPAC2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C35H53BO2/c1-9-13-17-26(11-3)24-35(25-27(12-4)18-14-10-2)31-20-16-15-19-29(31)30-22-21-28(23-32(30)35)36-37-33(5,6)34(7,8)38-36/h15-16,19-23,26-27H,9-14,17-18,24-25H2,1-8H3
InChIKeyWHPGZUXUBWFFIV-UHFFFAOYSA-N
MW516.62 g/mol
LogP9.47
Rot. Bonds13

About 2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 11214490) has the molecular formula C35H53BO2 and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID11214490
Molecular FormulaC35H53BO2
Molecular Weight516.62 g/mol
Exact Mass516.41
IUPAC Name2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C35H53BO2/c1-9-13-17-26(11-3)24-35(25-27(12-4)18-14-10-2)31-20-16-15-19-29(31)30-22-21-28(23-32(30)35)36-37-33(5,6)34(7,8)38-36/h15-16,19-23,26-27H,9-14,17-18,24-25H2,1-8H3
InChIKeyWHPGZUXUBWFFIV-UHFFFAOYSA-N
XLogP9.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 11214490) is 2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCC(CC)CC1(CC(CC)CCCC)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is WHPGZUXUBWFFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53BO2/c1-9-13-17-26(11-3)24-35(25-27(12-4)18-14-10-2)31-20-16-15-19-29(31)30-22-21-28(23-32(30)35)36-37-33(5,6)34(7,8)38-36/h15-16,19-23,26-27H,9-14,17-18,24-25H2,1-8H3.
What are the key properties of 2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 516.62 g/mol, XLogP of 9.47, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 11214490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).