[7-borono-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]boronic acid;ethane

C29H46B2O10 — CID 145347180

IUPAC[7-borono-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]boronic acid;ethane
SMILESCC.COCCOCCOCCC1(CCOCCOCCOC)c2cc(B(O)O)ccc2-c2ccc(B(O)O)cc21
InChIInChI=1S/C27H40B2O10.C2H6/c1-34-11-13-38-17-15-36-9-7-27(8-10-37-16-18-39-14-12-35-2)25-19-21(28(30)31)3-5-23(25)24-6-4-22(29(32)33)20-26(24)27;1-2/h3-6,19-20,30-33H,7-18H2,1-2H3;1-2H3
InChIKeyUPHOEVDPOSJSIR-UHFFFAOYSA-N
MW576.30 g/mol
LogP0.48
Rot. Bonds20

About [7-borono-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]boronic acid;ethane

[7-borono-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]boronic acid;ethane (PubChem CID 145347180) has the molecular formula C29H46B2O10 and a molecular weight of 576.30 g/mol. Its IUPAC name is [7-borono-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]boronic acid;ethane.

Molecular Properties

Compound Name[7-borono-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]boronic acid;ethane
PubChem CID145347180
Molecular FormulaC29H46B2O10
Molecular Weight576.30 g/mol
Exact Mass576.33
IUPAC Name[7-borono-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]boronic acid;ethane
SMILESCC.COCCOCCOCCC1(CCOCCOCCOC)c2cc(B(O)O)ccc2-c2ccc(B(O)O)cc21
InChIInChI=1S/C27H40B2O10.C2H6/c1-34-11-13-38-17-15-36-9-7-27(8-10-37-16-18-39-14-12-35-2)25-19-21(28(30)31)3-5-23(25)24-6-4-22(29(32)33)20-26(24)27;1-2/h3-6,19-20,30-33H,7-18H2,1-2H3;1-2H3
InChIKeyUPHOEVDPOSJSIR-UHFFFAOYSA-N
XLogP0.48
TPSA136.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.30
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[7-[7-[7-(hydroxymethyl)-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]methanol
CID 89030603
9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-N,2-N,7-N,7-N-tetrakis(4-methylphenyl)fluorene-2,7-diamine
CID 134222945
2-[9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]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 102153044
2,7-dibromo-9,9-bis[3-(2-methoxyethoxy)propyl]fluorene
CID 58473533
9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methyl-9-(2-propoxyethyl)fluorene
CID 142549933
6-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-dimethylfluoren-9-yl]hexyl-trimethylazanium
CID 153278370
[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]boronic acid
CID 101488478
(7-borono-9,9-dimethylfluoren-2-yl)boronic acid
CID 24820467
6,11-bis[9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene
CID 102358965
2-[2,7-dibromo-9-(2-methoxyethyl)fluoren-9-yl]ethanol
CID 90399566
2,8-dibromo-6,6,12,12-tetrakis[2-(2-ethoxyethoxy)ethyl]indeno[1,2-b]fluorene
CID 67476758
[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 91666305

Frequently Asked Questions

What is the IUPAC name of [7-borono-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]boronic acid;ethane?
The IUPAC name of [7-borono-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]boronic acid;ethane (CID 145347180) is [7-borono-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]boronic acid;ethane.
What is the SMILES notation for [7-borono-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]boronic acid;ethane?
The canonical SMILES for [7-borono-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]boronic acid;ethane is CC.COCCOCCOCCC1(CCOCCOCCOC)c2cc(B(O)O)ccc2-c2ccc(B(O)O)cc21.
What is the InChIKey of [7-borono-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]boronic acid;ethane?
The InChIKey is UPHOEVDPOSJSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40B2O10.C2H6/c1-34-11-13-38-17-15-36-9-7-27(8-10-37-16-18-39-14-12-35-2)25-19-21(28(30)31)3-5-23(25)24-6-4-22(29(32)33)20-26(24)27;1-2/h3-6,19-20,30-33H,7-18H2,1-2H3;1-2H3.
What are the key properties of [7-borono-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]boronic acid;ethane?
[7-borono-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]boronic acid;ethane has a molecular weight of 576.30 g/mol, XLogP of 0.48, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-borono-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]boronic acid;ethane is sourced from PubChem (CID 145347180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).