2-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]methylidene]propanedinitrile

C22H21BN2O2 — CID 168550648

IUPAC2-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]methylidene]propanedinitrile
SMILESCC1(C)OB(c2ccc(-c3ccc(C=C(C#N)C#N)cc3)cc2)OC1(C)C
InChIInChI=1S/C22H21BN2O2/c1-21(2)22(3,4)27-23(26-21)20-11-9-19(10-12-20)18-7-5-16(6-8-18)13-17(14-24)15-25/h5-13H,1-4H3
InChIKeyLEBYCKQHFKQAEH-UHFFFAOYSA-N
MW356.23 g/mol
LogP4.08
Rot. Bonds3

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

2-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]methylidene]propanedinitrile (PubChem CID 168550648) has the molecular formula C22H21BN2O2 and a molecular weight of 356.23 g/mol. Its IUPAC name is 2-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]methylidene]propanedinitrile
PubChem CID168550648
Molecular FormulaC22H21BN2O2
Molecular Weight356.23 g/mol
Exact Mass356.17
IUPAC Name2-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]methylidene]propanedinitrile
SMILESCC1(C)OB(c2ccc(-c3ccc(C=C(C#N)C#N)cc3)cc2)OC1(C)C
InChIInChI=1S/C22H21BN2O2/c1-21(2)22(3,4)27-23(26-21)20-11-9-19(10-12-20)18-7-5-16(6-8-18)13-17(14-24)15-25/h5-13H,1-4H3
InChIKeyLEBYCKQHFKQAEH-UHFFFAOYSA-N
XLogP4.08
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]methylidene]propanedinitrile (CID 168550648) is 2-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]methylidene]propanedinitrile is CC1(C)OB(c2ccc(-c3ccc(C=C(C#N)C#N)cc3)cc2)OC1(C)C.
What is the InChIKey of 2-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]methylidene]propanedinitrile?
The InChIKey is LEBYCKQHFKQAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BN2O2/c1-21(2)22(3,4)27-23(26-21)20-11-9-19(10-12-20)18-7-5-16(6-8-18)13-17(14-24)15-25/h5-13H,1-4H3.
What are the key properties of 2-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]methylidene]propanedinitrile?
2-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]methylidene]propanedinitrile has a molecular weight of 356.23 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 168550648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).