[2-[[4-[benzyl-[(2-boronophenyl)methyl]amino]butyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid

C42H42B2N2O4 — CID 11050619

IUPAC[2-[[4-[benzyl-[(2-boronophenyl)methyl]amino]butyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid
SMILESOB(O)c1ccccc1CN(CCCCN(Cc1ccccc1B(O)O)Cc1ccc2ccc3cccc4ccc1c2c34)Cc1ccccc1
InChIInChI=1S/C42H42B2N2O4/c47-43(48)39-17-6-4-13-36(39)29-45(27-31-11-2-1-3-12-31)25-8-9-26-46(30-37-14-5-7-18-40(37)44(49)50)28-35-22-21-34-20-19-32-15-10-16-33-23-24-38(35)42(34)41(32)33/h1-7,10-24,47-50H,8-9,25-30H2
InChIKeyCANZYCPCAXDQHM-UHFFFAOYSA-N
MW660.43 g/mol
LogP5.43
Rot. Bonds15

About [2-[[4-[benzyl-[(2-boronophenyl)methyl]amino]butyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid

[2-[[4-[benzyl-[(2-boronophenyl)methyl]amino]butyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid (PubChem CID 11050619) has the molecular formula C42H42B2N2O4 and a molecular weight of 660.43 g/mol. Its IUPAC name is [2-[[4-[benzyl-[(2-boronophenyl)methyl]amino]butyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[4-[benzyl-[(2-boronophenyl)methyl]amino]butyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid
PubChem CID11050619
Molecular FormulaC42H42B2N2O4
Molecular Weight660.43 g/mol
Exact Mass660.33
IUPAC Name[2-[[4-[benzyl-[(2-boronophenyl)methyl]amino]butyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid
SMILESOB(O)c1ccccc1CN(CCCCN(Cc1ccccc1B(O)O)Cc1ccc2ccc3cccc4ccc1c2c34)Cc1ccccc1
InChIInChI=1S/C42H42B2N2O4/c47-43(48)39-17-6-4-13-36(39)29-45(27-31-11-2-1-3-12-31)25-8-9-26-46(30-37-14-5-7-18-40(37)44(49)50)28-35-22-21-34-20-19-32-15-10-16-33-23-24-38(35)42(34)41(32)33/h1-7,10-24,47-50H,8-9,25-30H2
InChIKeyCANZYCPCAXDQHM-UHFFFAOYSA-N
XLogP5.43
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.43
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[2-[6-(N-benzyl-2-boronoanilino)hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid
CID 101219962
[2-[[(3,4-dimethoxyphenyl)methyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid
CID 102207493
CID 142965544
CID 142965544
[2-[6-[2-borono-N-(phenanthren-9-ylmethyl)anilino]hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid
CID 101219961
N,N,N',N'-tetrabenzylpentane-1,5-diamine
CID 134925977
N,N-dibenzyldodecan-1-amine
CID 11508874
tert-butyl N-phenylmethoxy-N-(pyren-1-ylmethyl)carbamate
CID 10741624
[2-[[methyl(2-phenylethyl)amino]methyl]phenyl]boronic acid
CID 65488036
N,N-dibenzylnonan-1-amine;hydrochloride
CID 173190892
N-benzyl-N-[[6-(2,6-diethylphenyl)-2-methyl-3-pyridinyl]methyl]butan-1-amine
CID 66994094
2-[methyl(pyren-1-ylmethyl)amino]acetic acid
CID 86074148
(2-pyren-1-ylphenyl)boronic acid
CID 87586549

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[benzyl-[(2-boronophenyl)methyl]amino]butyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[4-[benzyl-[(2-boronophenyl)methyl]amino]butyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid (CID 11050619) is [2-[[4-[benzyl-[(2-boronophenyl)methyl]amino]butyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[4-[benzyl-[(2-boronophenyl)methyl]amino]butyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[4-[benzyl-[(2-boronophenyl)methyl]amino]butyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid is OB(O)c1ccccc1CN(CCCCN(Cc1ccccc1B(O)O)Cc1ccc2ccc3cccc4ccc1c2c34)Cc1ccccc1.
What is the InChIKey of [2-[[4-[benzyl-[(2-boronophenyl)methyl]amino]butyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid?
The InChIKey is CANZYCPCAXDQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42B2N2O4/c47-43(48)39-17-6-4-13-36(39)29-45(27-31-11-2-1-3-12-31)25-8-9-26-46(30-37-14-5-7-18-40(37)44(49)50)28-35-22-21-34-20-19-32-15-10-16-33-23-24-38(35)42(34)41(32)33/h1-7,10-24,47-50H,8-9,25-30H2.
What are the key properties of [2-[[4-[benzyl-[(2-boronophenyl)methyl]amino]butyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid?
[2-[[4-[benzyl-[(2-boronophenyl)methyl]amino]butyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid has a molecular weight of 660.43 g/mol, XLogP of 5.43, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[benzyl-[(2-boronophenyl)methyl]amino]butyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 11050619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).