[2-[6-(N-benzyl-2-boronoanilino)hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid

C42H42B2N2O4 — CID 101219962

IUPAC[2-[6-(N-benzyl-2-boronoanilino)hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid
SMILESOB(O)c1ccccc1N(CCCCCCN(Cc1ccc2ccc3cccc4ccc1c2c34)c1ccccc1B(O)O)Cc1ccccc1
InChIInChI=1S/C42H42B2N2O4/c47-43(48)37-17-6-8-19-39(37)45(29-31-13-4-3-5-14-31)27-10-1-2-11-28-46(40-20-9-7-18-38(40)44(49)50)30-35-24-23-34-22-21-32-15-12-16-33-25-26-36(35)42(34)41(32)33/h3-9,12-26,47-50H,1-2,10-11,27-30H2
InChIKeyZBBVWMQPHORADN-UHFFFAOYSA-N
MW660.43 g/mol
LogP6.22
Rot. Bonds15

About [2-[6-(N-benzyl-2-boronoanilino)hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid

[2-[6-(N-benzyl-2-boronoanilino)hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid (PubChem CID 101219962) has the molecular formula C42H42B2N2O4 and a molecular weight of 660.43 g/mol. Its IUPAC name is [2-[6-(N-benzyl-2-boronoanilino)hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[6-(N-benzyl-2-boronoanilino)hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid
PubChem CID101219962
Molecular FormulaC42H42B2N2O4
Molecular Weight660.43 g/mol
Exact Mass660.33
IUPAC Name[2-[6-(N-benzyl-2-boronoanilino)hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid
SMILESOB(O)c1ccccc1N(CCCCCCN(Cc1ccc2ccc3cccc4ccc1c2c34)c1ccccc1B(O)O)Cc1ccccc1
InChIInChI=1S/C42H42B2N2O4/c47-43(48)37-17-6-8-19-39(37)45(29-31-13-4-3-5-14-31)27-10-1-2-11-28-46(40-20-9-7-18-38(40)44(49)50)30-35-24-23-34-22-21-32-15-12-16-33-25-26-36(35)42(34)41(32)33/h3-9,12-26,47-50H,1-2,10-11,27-30H2
InChIKeyZBBVWMQPHORADN-UHFFFAOYSA-N
XLogP6.22
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 ≤ 56.22
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-[2-borono-N-(phenanthren-9-ylmethyl)anilino]hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid
CID 101219961
[2-[[4-[benzyl-[(2-boronophenyl)methyl]amino]butyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid
CID 11050619
2-[methyl(pyren-1-ylmethyl)amino]acetic acid
CID 86074148
[2-[[(3,4-dimethoxyphenyl)methyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid
CID 102207493
tert-butyl N-phenylmethoxy-N-(pyren-1-ylmethyl)carbamate
CID 10741624
N,N-dipentylpyren-1-amine
CID 87211130
N'-acridin-1-yl-N'-benzylpentane-1,5-diamine
CID 174887657
(2-pyren-1-ylphenyl)boronic acid
CID 87586549
1-benzyl-6-methylpyrene
CID 143438627
1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
1-hexadecylpyrene
CID 12966317

Frequently Asked Questions

What is the IUPAC name of [2-[6-(N-benzyl-2-boronoanilino)hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid?
The IUPAC name of [2-[6-(N-benzyl-2-boronoanilino)hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid (CID 101219962) is [2-[6-(N-benzyl-2-boronoanilino)hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid.
What is the SMILES notation for [2-[6-(N-benzyl-2-boronoanilino)hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid?
The canonical SMILES for [2-[6-(N-benzyl-2-boronoanilino)hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid is OB(O)c1ccccc1N(CCCCCCN(Cc1ccc2ccc3cccc4ccc1c2c34)c1ccccc1B(O)O)Cc1ccccc1.
What is the InChIKey of [2-[6-(N-benzyl-2-boronoanilino)hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid?
The InChIKey is ZBBVWMQPHORADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42B2N2O4/c47-43(48)37-17-6-8-19-39(37)45(29-31-13-4-3-5-14-31)27-10-1-2-11-28-46(40-20-9-7-18-38(40)44(49)50)30-35-24-23-34-22-21-32-15-12-16-33-25-26-36(35)42(34)41(32)33/h3-9,12-26,47-50H,1-2,10-11,27-30H2.
What are the key properties of [2-[6-(N-benzyl-2-boronoanilino)hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid?
[2-[6-(N-benzyl-2-boronoanilino)hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid has a molecular weight of 660.43 g/mol, XLogP of 6.22, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(N-benzyl-2-boronoanilino)hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid is sourced from PubChem (CID 101219962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).