2-[9,9-bis[2-(2-methoxyethoxy)ethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C35H52B2O8 — CID 70850351

IUPAC2-[9,9-bis[2-(2-methoxyethoxy)ethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCCOCCC1(CCOCCOC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C35H52B2O8/c1-31(2)32(3,4)43-36(42-31)25-11-13-27-28-14-12-26(37-44-33(5,6)34(7,8)45-37)24-30(28)35(29(27)23-25,15-17-40-21-19-38-9)16-18-41-22-20-39-10/h11-14,23-24H,15-22H2,1-10H3
InChIKeyMCRJVPLOMDUQLX-UHFFFAOYSA-N
MW622.42 g/mol
LogP4.66
Rot. Bonds14

About 2-[9,9-bis[2-(2-methoxyethoxy)ethyl]-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-[9,9-bis[2-(2-methoxyethoxy)ethyl]-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 70850351) has the molecular formula C35H52B2O8 and a molecular weight of 622.42 g/mol. Its IUPAC name is 2-[9,9-bis[2-(2-methoxyethoxy)ethyl]-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-[9,9-bis[2-(2-methoxyethoxy)ethyl]-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 CID70850351
Molecular FormulaC35H52B2O8
Molecular Weight622.42 g/mol
Exact Mass622.38
IUPAC Name2-[9,9-bis[2-(2-methoxyethoxy)ethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCCOCCC1(CCOCCOC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C35H52B2O8/c1-31(2)32(3,4)43-36(42-31)25-11-13-27-28-14-12-26(37-44-33(5,6)34(7,8)45-37)24-30(28)35(29(27)23-25,15-17-40-21-19-38-9)16-18-41-22-20-39-10/h11-14,23-24H,15-22H2,1-10H3
InChIKeyMCRJVPLOMDUQLX-UHFFFAOYSA-N
XLogP4.66
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.42
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[9,9-bis[2-(2-methoxyethoxy)ethyl]-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-[9,9-bis[2-(2-methoxyethoxy)ethyl]-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 70850351) is 2-[9,9-bis[2-(2-methoxyethoxy)ethyl]-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-[9,9-bis[2-(2-methoxyethoxy)ethyl]-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-[9,9-bis[2-(2-methoxyethoxy)ethyl]-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 COCCOCCC1(CCOCCOC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 2-[9,9-bis[2-(2-methoxyethoxy)ethyl]-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 MCRJVPLOMDUQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52B2O8/c1-31(2)32(3,4)43-36(42-31)25-11-13-27-28-14-12-26(37-44-33(5,6)34(7,8)45-37)24-30(28)35(29(27)23-25,15-17-40-21-19-38-9)16-18-41-22-20-39-10/h11-14,23-24H,15-22H2,1-10H3.
What are the key properties of 2-[9,9-bis[2-(2-methoxyethoxy)ethyl]-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-[9,9-bis[2-(2-methoxyethoxy)ethyl]-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 622.42 g/mol, XLogP of 4.66, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,9-bis[2-(2-methoxyethoxy)ethyl]-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 70850351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).