4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N,N-bis(4-methylphenyl)aniline

C25H26BNO2 — CID 88986134

IUPAC4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N,N-bis(4-methylphenyl)aniline
SMILESC=C1OB(c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)OC1(C)C
InChIInChI=1S/C25H26BNO2/c1-18-6-12-22(13-7-18)27(23-14-8-19(2)9-15-23)24-16-10-21(11-17-24)26-28-20(3)25(4,5)29-26/h6-17H,3H2,1-2,4-5H3
InChIKeyBNCJTFBPXYKSCV-UHFFFAOYSA-N
MW383.30 g/mol
LogP5.81
Rot. Bonds4

About 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N,N-bis(4-methylphenyl)aniline

4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N,N-bis(4-methylphenyl)aniline (PubChem CID 88986134) has the molecular formula C25H26BNO2 and a molecular weight of 383.30 g/mol. Its IUPAC name is 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N,N-bis(4-methylphenyl)aniline.

Molecular Properties

Compound Name4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N,N-bis(4-methylphenyl)aniline
PubChem CID88986134
Molecular FormulaC25H26BNO2
Molecular Weight383.30 g/mol
Exact Mass383.21
IUPAC Name4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N,N-bis(4-methylphenyl)aniline
SMILESC=C1OB(c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)OC1(C)C
InChIInChI=1S/C25H26BNO2/c1-18-6-12-22(13-7-18)27(23-14-8-19(2)9-15-23)24-16-10-21(11-17-24)26-28-20(3)25(4,5)29-26/h6-17H,3H2,1-2,4-5H3
InChIKeyBNCJTFBPXYKSCV-UHFFFAOYSA-N
XLogP5.81
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.30
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N,N-bis(4-methylphenyl)aniline?
The IUPAC name of 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N,N-bis(4-methylphenyl)aniline (CID 88986134) is 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N,N-bis(4-methylphenyl)aniline.
What is the SMILES notation for 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N,N-bis(4-methylphenyl)aniline?
The canonical SMILES for 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N,N-bis(4-methylphenyl)aniline is C=C1OB(c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)OC1(C)C.
What is the InChIKey of 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N,N-bis(4-methylphenyl)aniline?
The InChIKey is BNCJTFBPXYKSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BNO2/c1-18-6-12-22(13-7-18)27(23-14-8-19(2)9-15-23)24-16-10-21(11-17-24)26-28-20(3)25(4,5)29-26/h6-17H,3H2,1-2,4-5H3.
What are the key properties of 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N,N-bis(4-methylphenyl)aniline?
4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N,N-bis(4-methylphenyl)aniline has a molecular weight of 383.30 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-N,N-bis(4-methylphenyl)aniline is sourced from PubChem (CID 88986134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).