[2-[[6-aminohexyl-[[10-[[6-aminohexyl-[(2-boronophenyl)methyl]amino]methyl]-2-methoxycarbonylanthracen-9-yl]methyl]amino]methyl]phenyl]boronic acid

C44H58B2N4O6 — CID 87183068

IUPAC[2-[[6-aminohexyl-[[10-[[6-aminohexyl-[(2-boronophenyl)methyl]amino]methyl]-2-methoxycarbonylanthracen-9-yl]methyl]amino]methyl]phenyl]boronic acid
SMILESCOC(=O)c1ccc2c(CN(CCCCCCN)Cc3ccccc3B(O)O)c3ccccc3c(CN(CCCCCCN)Cc3ccccc3B(O)O)c2c1
InChIInChI=1S/C44H58B2N4O6/c1-56-44(51)33-22-23-38-39(28-33)41(32-50(27-15-5-3-13-25-48)30-35-17-7-11-21-43(35)46(54)55)37-19-9-8-18-36(37)40(38)31-49(26-14-4-2-12-24-47)29-34-16-6-10-20-42(34)45(52)53/h6-11,16-23,28,52-55H,2-5,12-15,24-27,29-32,47-48H2,1H3
InChIKeyCXRPZFYYBFDZRH-UHFFFAOYSA-N
MW760.59 g/mol
LogP4.18
Rot. Bonds23

About [2-[[6-aminohexyl-[[10-[[6-aminohexyl-[(2-boronophenyl)methyl]amino]methyl]-2-methoxycarbonylanthracen-9-yl]methyl]amino]methyl]phenyl]boronic acid

[2-[[6-aminohexyl-[[10-[[6-aminohexyl-[(2-boronophenyl)methyl]amino]methyl]-2-methoxycarbonylanthracen-9-yl]methyl]amino]methyl]phenyl]boronic acid (PubChem CID 87183068) has the molecular formula C44H58B2N4O6 and a molecular weight of 760.59 g/mol. Its IUPAC name is [2-[[6-aminohexyl-[[10-[[6-aminohexyl-[(2-boronophenyl)methyl]amino]methyl]-2-methoxycarbonylanthracen-9-yl]methyl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[6-aminohexyl-[[10-[[6-aminohexyl-[(2-boronophenyl)methyl]amino]methyl]-2-methoxycarbonylanthracen-9-yl]methyl]amino]methyl]phenyl]boronic acid
PubChem CID87183068
Molecular FormulaC44H58B2N4O6
Molecular Weight760.59 g/mol
Exact Mass760.45
IUPAC Name[2-[[6-aminohexyl-[[10-[[6-aminohexyl-[(2-boronophenyl)methyl]amino]methyl]-2-methoxycarbonylanthracen-9-yl]methyl]amino]methyl]phenyl]boronic acid
SMILESCOC(=O)c1ccc2c(CN(CCCCCCN)Cc3ccccc3B(O)O)c3ccccc3c(CN(CCCCCCN)Cc3ccccc3B(O)O)c2c1
InChIInChI=1S/C44H58B2N4O6/c1-56-44(51)33-22-23-38-39(28-33)41(32-50(27-15-5-3-13-25-48)30-35-17-7-11-21-43(35)46(54)55)37-19-9-8-18-36(37)40(38)31-49(26-14-4-2-12-24-47)29-34-16-6-10-20-42(34)45(52)53/h6-11,16-23,28,52-55H,2-5,12-15,24-27,29-32,47-48H2,1H3
InChIKeyCXRPZFYYBFDZRH-UHFFFAOYSA-N
XLogP4.18
TPSA165.74 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.59
LogP ≤ 54.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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_2', 'substructure': 'N/A'}

Analyze [2-[[6-aminohexyl-[[10-[[6-aminohexyl-[(2-boronophenyl)methyl]amino]methyl]-2-methoxycarbonylanthracen-9-yl]methyl]amino]methyl]phenyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[6-aminohexyl-[[10-[[6-aminohexyl-[(2-boronophenyl)methyl]amino]methyl]-2-methoxycarbonylanthracen-9-yl]methyl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[6-aminohexyl-[[10-[[6-aminohexyl-[(2-boronophenyl)methyl]amino]methyl]-2-methoxycarbonylanthracen-9-yl]methyl]amino]methyl]phenyl]boronic acid (CID 87183068) is [2-[[6-aminohexyl-[[10-[[6-aminohexyl-[(2-boronophenyl)methyl]amino]methyl]-2-methoxycarbonylanthracen-9-yl]methyl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[6-aminohexyl-[[10-[[6-aminohexyl-[(2-boronophenyl)methyl]amino]methyl]-2-methoxycarbonylanthracen-9-yl]methyl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[6-aminohexyl-[[10-[[6-aminohexyl-[(2-boronophenyl)methyl]amino]methyl]-2-methoxycarbonylanthracen-9-yl]methyl]amino]methyl]phenyl]boronic acid is COC(=O)c1ccc2c(CN(CCCCCCN)Cc3ccccc3B(O)O)c3ccccc3c(CN(CCCCCCN)Cc3ccccc3B(O)O)c2c1.
What is the InChIKey of [2-[[6-aminohexyl-[[10-[[6-aminohexyl-[(2-boronophenyl)methyl]amino]methyl]-2-methoxycarbonylanthracen-9-yl]methyl]amino]methyl]phenyl]boronic acid?
The InChIKey is CXRPZFYYBFDZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58B2N4O6/c1-56-44(51)33-22-23-38-39(28-33)41(32-50(27-15-5-3-13-25-48)30-35-17-7-11-21-43(35)46(54)55)37-19-9-8-18-36(37)40(38)31-49(26-14-4-2-12-24-47)29-34-16-6-10-20-42(34)45(52)53/h6-11,16-23,28,52-55H,2-5,12-15,24-27,29-32,47-48H2,1H3.
What are the key properties of [2-[[6-aminohexyl-[[10-[[6-aminohexyl-[(2-boronophenyl)methyl]amino]methyl]-2-methoxycarbonylanthracen-9-yl]methyl]amino]methyl]phenyl]boronic acid?
[2-[[6-aminohexyl-[[10-[[6-aminohexyl-[(2-boronophenyl)methyl]amino]methyl]-2-methoxycarbonylanthracen-9-yl]methyl]amino]methyl]phenyl]boronic acid has a molecular weight of 760.59 g/mol, XLogP of 4.18, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[6-aminohexyl-[[10-[[6-aminohexyl-[(2-boronophenyl)methyl]amino]methyl]-2-methoxycarbonylanthracen-9-yl]methyl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 87183068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).