4,4,5,5-tetramethyl-2-[(1E,3Z)-1,2,3,4-tetrakis(4-fluorophenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane

C34H29BF4O2 — CID 164677715

IUPAC4,4,5,5-tetramethyl-2-[(1E,3Z)-1,2,3,4-tetrakis(4-fluorophenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C(=C(C(=C/c2ccc(F)cc2)\c2ccc(F)cc2)/c2ccc(F)cc2)c2ccc(F)cc2)OC1(C)C
InChIInChI=1S/C34H29BF4O2/c1-33(2)34(3,4)41-35(40-33)32(25-11-19-29(39)20-12-25)31(24-9-17-28(38)18-10-24)30(23-7-15-27(37)16-8-23)21-22-5-13-26(36)14-6-22/h5-21H,1-4H3/b30-21-,32-31-
InChIKeyKWMVLEDDWUAUFO-ORQDJFTASA-N
MW556.41 g/mol
LogP9.03
Rot. Bonds6

About 4,4,5,5-tetramethyl-2-[(1E,3Z)-1,2,3,4-tetrakis(4-fluorophenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(1E,3Z)-1,2,3,4-tetrakis(4-fluorophenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane (PubChem CID 164677715) has the molecular formula C34H29BF4O2 and a molecular weight of 556.41 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(1E,3Z)-1,2,3,4-tetrakis(4-fluorophenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(1E,3Z)-1,2,3,4-tetrakis(4-fluorophenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane
PubChem CID164677715
Molecular FormulaC34H29BF4O2
Molecular Weight556.41 g/mol
Exact Mass556.22
IUPAC Name4,4,5,5-tetramethyl-2-[(1E,3Z)-1,2,3,4-tetrakis(4-fluorophenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C(=C(C(=C/c2ccc(F)cc2)\c2ccc(F)cc2)/c2ccc(F)cc2)c2ccc(F)cc2)OC1(C)C
InChIInChI=1S/C34H29BF4O2/c1-33(2)34(3,4)41-35(40-33)32(25-11-19-29(39)20-12-25)31(24-9-17-28(38)18-10-24)30(23-7-15-27(37)16-8-23)21-22-5-13-26(36)14-6-22/h5-21H,1-4H3/b30-21-,32-31-
InChIKeyKWMVLEDDWUAUFO-ORQDJFTASA-N
XLogP9.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.41
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(1E,3Z)-1,2,3,4-tetrakis(4-fluorophenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(1E,3Z)-1,2,3,4-tetrakis(4-fluorophenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane (CID 164677715) is 4,4,5,5-tetramethyl-2-[(1E,3Z)-1,2,3,4-tetrakis(4-fluorophenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(1E,3Z)-1,2,3,4-tetrakis(4-fluorophenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(1E,3Z)-1,2,3,4-tetrakis(4-fluorophenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane is CC1(C)OB(/C(=C(C(=C/c2ccc(F)cc2)\c2ccc(F)cc2)/c2ccc(F)cc2)c2ccc(F)cc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(1E,3Z)-1,2,3,4-tetrakis(4-fluorophenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane?
The InChIKey is KWMVLEDDWUAUFO-ORQDJFTASA-N. The full InChI is InChI=1S/C34H29BF4O2/c1-33(2)34(3,4)41-35(40-33)32(25-11-19-29(39)20-12-25)31(24-9-17-28(38)18-10-24)30(23-7-15-27(37)16-8-23)21-22-5-13-26(36)14-6-22/h5-21H,1-4H3/b30-21-,32-31-.
What are the key properties of 4,4,5,5-tetramethyl-2-[(1E,3Z)-1,2,3,4-tetrakis(4-fluorophenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(1E,3Z)-1,2,3,4-tetrakis(4-fluorophenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane has a molecular weight of 556.41 g/mol, XLogP of 9.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(1E,3Z)-1,2,3,4-tetrakis(4-fluorophenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 164677715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).