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

C36H31BN2O2 — CID 170899741

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

2-[[4-[(E)-1,2-diphenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenyl]methylidene]propanedinitrile (PubChem CID 170899741) has the molecular formula C36H31BN2O2 and a molecular weight of 534.47 g/mol. Its IUPAC name is 2-[[4-[(E)-1,2-diphenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenyl]methylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[[4-[(E)-1,2-diphenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenyl]methylidene]propanedinitrile
• PubChem CID: 170899741
• Molecular Formula: C36H31BN2O2
• Molecular Weight: 534.47 g/mol
• Exact Mass: 534.25
• IUPAC Name: 2-[[4-[(E)-1,2-diphenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenyl]methylidene]propanedinitrile
• SMILES: CC1(C)OB(c2ccc(/C(=C(\c3ccccc3)c3ccc(C=C(C#N)C#N)cc3)c3ccccc3)cc2)OC1(C)C
• InChI: InChI=1S/C36H31BN2O2/c1-35(2)36(3,4)41-37(40-35)32-21-19-31(20-22-32)34(29-13-9-6-10-14-29)33(28-11-7-5-8-12-28)30-17-15-26(16-18-30)23-27(24-38)25-39/h5-23H,1-4H3/b34-33+
• InChIKey: OOSMUSLHEHGLRZ-JEIPZWNWSA-N
• XLogP: 7.42
• TPSA: 66.04 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.47
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-1,2-diphenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenyl]methylidene]propanedinitrile?

The IUPAC name of 2-[[4-[(E)-1,2-diphenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenyl]methylidene]propanedinitrile (CID 170899741) is 2-[[4-[(E)-1,2-diphenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenyl]methylidene]propanedinitrile.

What is the SMILES notation for 2-[[4-[(E)-1,2-diphenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenyl]methylidene]propanedinitrile?

The canonical SMILES for 2-[[4-[(E)-1,2-diphenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenyl]methylidene]propanedinitrile is CC1(C)OB(c2ccc(/C(=C(\c3ccccc3)c3ccc(C=C(C#N)C#N)cc3)c3ccccc3)cc2)OC1(C)C.

What is the InChIKey of 2-[[4-[(E)-1,2-diphenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenyl]methylidene]propanedinitrile?

The InChIKey is OOSMUSLHEHGLRZ-JEIPZWNWSA-N. The full InChI is InChI=1S/C36H31BN2O2/c1-35(2)36(3,4)41-37(40-35)32-21-19-31(20-22-32)34(29-13-9-6-10-14-29)33(28-11-7-5-8-12-28)30-17-15-26(16-18-30)23-27(24-38)25-39/h5-23H,1-4H3/b34-33+.

What are the key properties of 2-[[4-[(E)-1,2-diphenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenyl]methylidene]propanedinitrile?

2-[[4-[(E)-1,2-diphenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenyl]methylidene]propanedinitrile has a molecular weight of 534.47 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(E)-1,2-diphenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 170899741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).