[2-[6-[2-borono-N-(phenanthren-9-ylmethyl)anilino]hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid

C50H46B2N2O4 — CID 101219961

IUPAC[2-[6-[2-borono-N-(phenanthren-9-ylmethyl)anilino]hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid
SMILESOB(O)c1ccccc1N(CCCCCCN(Cc1ccc2ccc3cccc4ccc1c2c34)c1ccccc1B(O)O)Cc1cc2ccccc2c2ccccc12
InChIInChI=1S/C50H46B2N2O4/c55-51(56)45-20-7-9-22-47(45)53(33-39-27-26-37-25-24-35-15-13-16-36-28-29-43(39)50(37)49(35)36)30-11-1-2-12-31-54(48-23-10-8-21-46(48)52(57)58)34-40-32-38-14-3-4-17-41(38)44-19-6-5-18-42(40)44/h3-10,13-29,32,55-58H,1-2,11-12,30-31,33-34H2
InChIKeyBQPJEAJGANGSSD-UHFFFAOYSA-N
MW760.55 g/mol
LogP8.52
Rot. Bonds15

About [2-[6-[2-borono-N-(phenanthren-9-ylmethyl)anilino]hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid

[2-[6-[2-borono-N-(phenanthren-9-ylmethyl)anilino]hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid (PubChem CID 101219961) has the molecular formula C50H46B2N2O4 and a molecular weight of 760.55 g/mol. Its IUPAC name is [2-[6-[2-borono-N-(phenanthren-9-ylmethyl)anilino]hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[6-[2-borono-N-(phenanthren-9-ylmethyl)anilino]hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid
PubChem CID101219961
Molecular FormulaC50H46B2N2O4
Molecular Weight760.55 g/mol
Exact Mass760.36
IUPAC Name[2-[6-[2-borono-N-(phenanthren-9-ylmethyl)anilino]hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid
SMILESOB(O)c1ccccc1N(CCCCCCN(Cc1ccc2ccc3cccc4ccc1c2c34)c1ccccc1B(O)O)Cc1cc2ccccc2c2ccccc12
InChIInChI=1S/C50H46B2N2O4/c55-51(56)45-20-7-9-22-47(45)53(33-39-27-26-37-25-24-35-15-13-16-36-28-29-43(39)50(37)49(35)36)30-11-1-2-12-31-54(48-23-10-8-21-46(48)52(57)58)34-40-32-38-14-3-4-17-41(38)44-19-6-5-18-42(40)44/h3-10,13-29,32,55-58H,1-2,11-12,30-31,33-34H2
InChIKeyBQPJEAJGANGSSD-UHFFFAOYSA-N
XLogP8.52
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.55
LogP ≤ 58.52
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-[[4-[benzyl-[(2-boronophenyl)methyl]amino]butyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid
CID 11050619
[2-[naphthalen-1-yl(phenanthren-9-yl)amino]phenyl]boronic acid
CID 141468575
[2-[[(3,4-dimethoxyphenyl)methyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid
CID 102207493
(2-pyren-1-ylphenyl)boronic acid
CID 87586549
phenanthren-9-ylboronic acid
CID 158011086
N,N-dipentylpyren-1-amine
CID 87211130
phenanthrene;pyrene;triphenylene
CID 162115949
2-[methyl(pyren-1-ylmethyl)amino]acetic acid
CID 86074148
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
1-hexylbenzo[a]pyrene
CID 139846085

Frequently Asked Questions

What is the IUPAC name of [2-[6-[2-borono-N-(phenanthren-9-ylmethyl)anilino]hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid?
The IUPAC name of [2-[6-[2-borono-N-(phenanthren-9-ylmethyl)anilino]hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid (CID 101219961) is [2-[6-[2-borono-N-(phenanthren-9-ylmethyl)anilino]hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid.
What is the SMILES notation for [2-[6-[2-borono-N-(phenanthren-9-ylmethyl)anilino]hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid?
The canonical SMILES for [2-[6-[2-borono-N-(phenanthren-9-ylmethyl)anilino]hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid is OB(O)c1ccccc1N(CCCCCCN(Cc1ccc2ccc3cccc4ccc1c2c34)c1ccccc1B(O)O)Cc1cc2ccccc2c2ccccc12.
What is the InChIKey of [2-[6-[2-borono-N-(phenanthren-9-ylmethyl)anilino]hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid?
The InChIKey is BQPJEAJGANGSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46B2N2O4/c55-51(56)45-20-7-9-22-47(45)53(33-39-27-26-37-25-24-35-15-13-16-36-28-29-43(39)50(37)49(35)36)30-11-1-2-12-31-54(48-23-10-8-21-46(48)52(57)58)34-40-32-38-14-3-4-17-41(38)44-19-6-5-18-42(40)44/h3-10,13-29,32,55-58H,1-2,11-12,30-31,33-34H2.
What are the key properties of [2-[6-[2-borono-N-(phenanthren-9-ylmethyl)anilino]hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid?
[2-[6-[2-borono-N-(phenanthren-9-ylmethyl)anilino]hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid has a molecular weight of 760.55 g/mol, XLogP of 8.52, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[2-borono-N-(phenanthren-9-ylmethyl)anilino]hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid is sourced from PubChem (CID 101219961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).