2,3-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile

C27H35B2NO4 — CID 155525430

IUPAC2,3-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile
SMILESCC1(C)OB(c2ccc(CC(C#N)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C
InChIInChI=1S/C27H35B2NO4/c1-24(2)25(3,4)32-28(31-24)22-13-9-19(10-14-22)17-21(18-30)20-11-15-23(16-12-20)29-33-26(5,6)27(7,8)34-29/h9-16,21H,17H2,1-8H3
InChIKeyMZAAOAJHKMDFEG-UHFFFAOYSA-N
MW459.20 g/mol
LogP4.13
Rot. Bonds5

About 2,3-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile

2,3-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile (PubChem CID 155525430) has the molecular formula C27H35B2NO4 and a molecular weight of 459.20 g/mol. Its IUPAC name is 2,3-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile.

Molecular Properties

Compound Name2,3-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile
PubChem CID155525430
Molecular FormulaC27H35B2NO4
Molecular Weight459.20 g/mol
Exact Mass459.28
IUPAC Name2,3-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile
SMILESCC1(C)OB(c2ccc(CC(C#N)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C
InChIInChI=1S/C27H35B2NO4/c1-24(2)25(3,4)32-28(31-24)22-13-9-19(10-14-22)17-21(18-30)20-11-15-23(16-12-20)29-33-26(5,6)27(7,8)34-29/h9-16,21H,17H2,1-8H3
InChIKeyMZAAOAJHKMDFEG-UHFFFAOYSA-N
XLogP4.13
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.20
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,3-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile?
The IUPAC name of 2,3-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile (CID 155525430) is 2,3-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile.
What is the SMILES notation for 2,3-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile?
The canonical SMILES for 2,3-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile is CC1(C)OB(c2ccc(CC(C#N)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C.
What is the InChIKey of 2,3-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile?
The InChIKey is MZAAOAJHKMDFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35B2NO4/c1-24(2)25(3,4)32-28(31-24)22-13-9-19(10-14-22)17-21(18-30)20-11-15-23(16-12-20)29-33-26(5,6)27(7,8)34-29/h9-16,21H,17H2,1-8H3.
What are the key properties of 2,3-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile?
2,3-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile has a molecular weight of 459.20 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile is sourced from PubChem (CID 155525430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).