(E)-N,N-dibenzyl-2,3-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

C35H38BNO2 — CID 156693279

IUPAC(E)-N,N-dibenzyl-2,3-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCC1(C)OB(/C(=C(\CN(Cc2ccccc2)Cc2ccccc2)c2ccccc2)c2ccccc2)OC1(C)C
InChIInChI=1S/C35H38BNO2/c1-34(2)35(3,4)39-36(38-34)33(31-23-15-8-16-24-31)32(30-21-13-7-14-22-30)27-37(25-28-17-9-5-10-18-28)26-29-19-11-6-12-20-29/h5-24H,25-27H2,1-4H3/b33-32+
InChIKeyOCOICDMAOFGONS-ULIFNZDWSA-N
MW515.51 g/mol
LogP7.93
Rot. Bonds9

About (E)-N,N-dibenzyl-2,3-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

(E)-N,N-dibenzyl-2,3-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (PubChem CID 156693279) has the molecular formula C35H38BNO2 and a molecular weight of 515.51 g/mol. Its IUPAC name is (E)-N,N-dibenzyl-2,3-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-N,N-dibenzyl-2,3-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
PubChem CID156693279
Molecular FormulaC35H38BNO2
Molecular Weight515.51 g/mol
Exact Mass515.30
IUPAC Name(E)-N,N-dibenzyl-2,3-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCC1(C)OB(/C(=C(\CN(Cc2ccccc2)Cc2ccccc2)c2ccccc2)c2ccccc2)OC1(C)C
InChIInChI=1S/C35H38BNO2/c1-34(2)35(3,4)39-36(38-34)33(31-23-15-8-16-24-31)32(30-21-13-7-14-22-30)27-37(25-28-17-9-5-10-18-28)26-29-19-11-6-12-20-29/h5-24H,25-27H2,1-4H3/b33-32+
InChIKeyOCOICDMAOFGONS-ULIFNZDWSA-N
XLogP7.93
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.51
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4,4,5,5-tetramethyl-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-2-amine
CID 132579515
N,N-dibenzyl-2-methylbut-2-en-1-amine
CID 78088479
4,4,5,5-tetramethyl-2-[(Z)-1-phenylprop-1-enyl]-1,3,2-dioxaborolane
CID 15748693
4,4,5,5-tetramethyl-2-[(E)-3-phenylbut-2-en-2-yl]-1,3,2-dioxaborolane
CID 11196194
trimethyl-[(Z)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]silane
CID 102226563
(E)-N-benzyl-N-prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 102079733
4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethenyl]-1,3,2-dioxaborolane
CID 171341442
dimethyl-phenyl-[(1Z,3E)-1,2,3,4-tetraphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dienyl]silane
CID 135061365
2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111964
N-benzyl-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 68749187
(Z)-N-benzyl-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 102294588
2-[benzyl(phenacyl)amino]-1-phenylethanone;hydrobromide
CID 14149400

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dibenzyl-2,3-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The IUPAC name of (E)-N,N-dibenzyl-2,3-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (CID 156693279) is (E)-N,N-dibenzyl-2,3-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.
What is the SMILES notation for (E)-N,N-dibenzyl-2,3-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The canonical SMILES for (E)-N,N-dibenzyl-2,3-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is CC1(C)OB(/C(=C(\CN(Cc2ccccc2)Cc2ccccc2)c2ccccc2)c2ccccc2)OC1(C)C.
What is the InChIKey of (E)-N,N-dibenzyl-2,3-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The InChIKey is OCOICDMAOFGONS-ULIFNZDWSA-N. The full InChI is InChI=1S/C35H38BNO2/c1-34(2)35(3,4)39-36(38-34)33(31-23-15-8-16-24-31)32(30-21-13-7-14-22-30)27-37(25-28-17-9-5-10-18-28)26-29-19-11-6-12-20-29/h5-24H,25-27H2,1-4H3/b33-32+.
What are the key properties of (E)-N,N-dibenzyl-2,3-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
(E)-N,N-dibenzyl-2,3-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine has a molecular weight of 515.51 g/mol, XLogP of 7.93, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dibenzyl-2,3-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 156693279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).