N,N-diphenyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]aniline

C29H29BN2O2 — CID 66801665

IUPACN,N-diphenyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]aniline
SMILESCC1(C)OB(c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)nc2)OC1(C)C
InChIInChI=1S/C29H29BN2O2/c1-28(2)29(3,4)34-30(33-28)23-17-20-27(31-21-23)22-15-18-26(19-16-22)32(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-21H,1-4H3
InChIKeyJBDMMWHAKKDROL-UHFFFAOYSA-N
MW448.38 g/mol
LogP6.52
Rot. Bonds5

About N,N-diphenyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]aniline

N,N-diphenyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]aniline (PubChem CID 66801665) has the molecular formula C29H29BN2O2 and a molecular weight of 448.38 g/mol. Its IUPAC name is N,N-diphenyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]aniline.

Molecular Properties

Compound NameN,N-diphenyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]aniline
PubChem CID66801665
Molecular FormulaC29H29BN2O2
Molecular Weight448.38 g/mol
Exact Mass448.23
IUPAC NameN,N-diphenyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]aniline
SMILESCC1(C)OB(c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)nc2)OC1(C)C
InChIInChI=1S/C29H29BN2O2/c1-28(2)29(3,4)34-30(33-28)23-17-20-27(31-21-23)22-15-18-26(19-16-22)32(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-21H,1-4H3
InChIKeyJBDMMWHAKKDROL-UHFFFAOYSA-N
XLogP6.52
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.38
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-diphenyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]aniline?
The IUPAC name of N,N-diphenyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]aniline (CID 66801665) is N,N-diphenyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]aniline.
What is the SMILES notation for N,N-diphenyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]aniline?
The canonical SMILES for N,N-diphenyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]aniline is CC1(C)OB(c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)nc2)OC1(C)C.
What is the InChIKey of N,N-diphenyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]aniline?
The InChIKey is JBDMMWHAKKDROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BN2O2/c1-28(2)29(3,4)34-30(33-28)23-17-20-27(31-21-23)22-15-18-26(19-16-22)32(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-21H,1-4H3.
What are the key properties of N,N-diphenyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]aniline?
N,N-diphenyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]aniline has a molecular weight of 448.38 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]aniline is sourced from PubChem (CID 66801665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).