(E)-3-diphenylboranyl-N,N-dimethyl-2,3-diphenylprop-2-en-1-amine

C29H28BN — CID 70793239

IUPAC(E)-3-diphenylboranyl-N,N-dimethyl-2,3-diphenylprop-2-en-1-amine
SMILESCN(C)C/C(=C(\B(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28BN/c1-31(2)23-28(24-15-7-3-8-16-24)29(25-17-9-4-10-18-25)30(26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-22H,23H2,1-2H3/b29-28+
InChIKeyCHHKHXRPMNSWBB-ZQHSETAFSA-N
MW401.36 g/mol
LogP5.01
Rot. Bonds7

About (E)-3-diphenylboranyl-N,N-dimethyl-2,3-diphenylprop-2-en-1-amine

(E)-3-diphenylboranyl-N,N-dimethyl-2,3-diphenylprop-2-en-1-amine (PubChem CID 70793239) has the molecular formula C29H28BN and a molecular weight of 401.36 g/mol. Its IUPAC name is (E)-3-diphenylboranyl-N,N-dimethyl-2,3-diphenylprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-diphenylboranyl-N,N-dimethyl-2,3-diphenylprop-2-en-1-amine
PubChem CID70793239
Molecular FormulaC29H28BN
Molecular Weight401.36 g/mol
Exact Mass401.23
IUPAC Name(E)-3-diphenylboranyl-N,N-dimethyl-2,3-diphenylprop-2-en-1-amine
SMILESCN(C)C/C(=C(\B(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28BN/c1-31(2)23-28(24-15-7-3-8-16-24)29(25-17-9-4-10-18-25)30(26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-22H,23H2,1-2H3/b29-28+
InChIKeyCHHKHXRPMNSWBB-ZQHSETAFSA-N
XLogP5.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.36
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-diphenylboranyl-N,N-dimethyl-2,3-diphenylprop-2-en-1-amine?
The IUPAC name of (E)-3-diphenylboranyl-N,N-dimethyl-2,3-diphenylprop-2-en-1-amine (CID 70793239) is (E)-3-diphenylboranyl-N,N-dimethyl-2,3-diphenylprop-2-en-1-amine.
What is the SMILES notation for (E)-3-diphenylboranyl-N,N-dimethyl-2,3-diphenylprop-2-en-1-amine?
The canonical SMILES for (E)-3-diphenylboranyl-N,N-dimethyl-2,3-diphenylprop-2-en-1-amine is CN(C)C/C(=C(\B(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-3-diphenylboranyl-N,N-dimethyl-2,3-diphenylprop-2-en-1-amine?
The InChIKey is CHHKHXRPMNSWBB-ZQHSETAFSA-N. The full InChI is InChI=1S/C29H28BN/c1-31(2)23-28(24-15-7-3-8-16-24)29(25-17-9-4-10-18-25)30(26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-22H,23H2,1-2H3/b29-28+.
What are the key properties of (E)-3-diphenylboranyl-N,N-dimethyl-2,3-diphenylprop-2-en-1-amine?
(E)-3-diphenylboranyl-N,N-dimethyl-2,3-diphenylprop-2-en-1-amine has a molecular weight of 401.36 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-diphenylboranyl-N,N-dimethyl-2,3-diphenylprop-2-en-1-amine is sourced from PubChem (CID 70793239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).