4,4,5,5-tetramethyl-2-perylen-1-yl-1,3,2-dioxaborolane

C26H23BO2 — CID 171780177

IUPAC4,4,5,5-tetramethyl-2-perylen-1-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3cccc4c5cccc6cccc(c2c34)c65)OC1(C)C
InChIInChI=1S/C26H23BO2/c1-25(2)26(3,4)29-27(28-25)21-15-14-17-10-6-12-19-18-11-5-8-16-9-7-13-20(22(16)18)24(21)23(17)19/h5-15H,1-4H3
InChIKeyCYJLMIAGMOWZHT-UHFFFAOYSA-N
MW378.28 g/mol
LogP6.04
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-perylen-1-yl-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-perylen-1-yl-1,3,2-dioxaborolane (PubChem CID 171780177) has the molecular formula C26H23BO2 and a molecular weight of 378.28 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-perylen-1-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-perylen-1-yl-1,3,2-dioxaborolane
PubChem CID171780177
Molecular FormulaC26H23BO2
Molecular Weight378.28 g/mol
Exact Mass378.18
IUPAC Name4,4,5,5-tetramethyl-2-perylen-1-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3cccc4c5cccc6cccc(c2c34)c65)OC1(C)C
InChIInChI=1S/C26H23BO2/c1-25(2)26(3,4)29-27(28-25)21-15-14-17-10-6-12-19-18-11-5-8-16-9-7-13-20(22(16)18)24(21)23(17)19/h5-15H,1-4H3
InChIKeyCYJLMIAGMOWZHT-UHFFFAOYSA-N
XLogP6.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.28
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-perylen-1-yl-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-perylen-1-yl-1,3,2-dioxaborolane (CID 171780177) is 4,4,5,5-tetramethyl-2-perylen-1-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-perylen-1-yl-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-perylen-1-yl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3cccc4c5cccc6cccc(c2c34)c65)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-perylen-1-yl-1,3,2-dioxaborolane?
The InChIKey is CYJLMIAGMOWZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BO2/c1-25(2)26(3,4)29-27(28-25)21-15-14-17-10-6-12-19-18-11-5-8-16-9-7-13-20(22(16)18)24(21)23(17)19/h5-15H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-perylen-1-yl-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-perylen-1-yl-1,3,2-dioxaborolane has a molecular weight of 378.28 g/mol, XLogP of 6.04, 1 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-perylen-1-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 171780177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).