[6-[[acridin-9-ylmethyl-[3-[4a,10-dihydroacridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]propyl]amino]methyl]cyclohexa-2,4-dien-1-yl]boronic acid;N,N'-bis(acridin-9-ylmethyl)propane-1,3-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane

C88H90B3BrN8O6 — CID 161236427

IUPAC[6-[[acridin-9-ylmethyl-[3-[4a,10-dihydroacridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]propyl]amino]methyl]cyclohexa-2,4-dien-1-yl]boronic acid;N,N'-bis(acridin-9-ylmethyl)propane-1,3-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCC1(C)COB(c2ccccc2CBr)OC1.OB(O)c1ccccc1CN(CCCN(Cc1c2ccccc2nc2ccccc12)CC1C=CC=CC1B(O)O)CC1=C2C=CC=CC2Nc2ccccc21.c1ccc2c(CNCCCNCc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1
InChIInChI=1S/C45H46B2N4O4.C31H28N4.C12H16BBrO2/c52-46(53)40-20-7-1-14-32(40)28-50(30-38-34-16-3-9-22-42(34)48-43-23-10-4-17-35(38)43)26-13-27-51(29-33-15-2-8-21-41(33)47(54)55)31-39-36-18-5-11-24-44(36)49-45-25-12-6-19-37(39)45;1-5-14-28-22(10-1)26(23-11-2-6-15-29(23)34-28)20-32-18-9-19-33-21-27-24-12-3-7-16-30(24)35-31-17-8-4-13-25(27)31;1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h1-12,14-25,32,40,44,49,52-55H,13,26-31H2;1-8,10-17,32-33H,9,18-21H2;3-6H,7-9H2,1-2H3
InChIKeyUZKVWFHJWXMJFQ-UHFFFAOYSA-N
MW1468.08 g/mol
LogP14.43
Rot. Bonds24

About [6-[[acridin-9-ylmethyl-[3-[4a,10-dihydroacridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]propyl]amino]methyl]cyclohexa-2,4-dien-1-yl]boronic acid;N,N'-bis(acridin-9-ylmethyl)propane-1,3-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane

[6-[[acridin-9-ylmethyl-[3-[4a,10-dihydroacridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]propyl]amino]methyl]cyclohexa-2,4-dien-1-yl]boronic acid;N,N'-bis(acridin-9-ylmethyl)propane-1,3-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane (PubChem CID 161236427) has the molecular formula C88H90B3BrN8O6 and a molecular weight of 1468.08 g/mol. Its IUPAC name is [6-[[acridin-9-ylmethyl-[3-[4a,10-dihydroacridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]propyl]amino]methyl]cyclohexa-2,4-dien-1-yl]boronic acid;N,N'-bis(acridin-9-ylmethyl)propane-1,3-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name[6-[[acridin-9-ylmethyl-[3-[4a,10-dihydroacridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]propyl]amino]methyl]cyclohexa-2,4-dien-1-yl]boronic acid;N,N'-bis(acridin-9-ylmethyl)propane-1,3-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
PubChem CID161236427
Molecular FormulaC88H90B3BrN8O6
Molecular Weight1468.08 g/mol
Exact Mass1466.64
IUPAC Name[6-[[acridin-9-ylmethyl-[3-[4a,10-dihydroacridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]propyl]amino]methyl]cyclohexa-2,4-dien-1-yl]boronic acid;N,N'-bis(acridin-9-ylmethyl)propane-1,3-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCC1(C)COB(c2ccccc2CBr)OC1.OB(O)c1ccccc1CN(CCCN(Cc1c2ccccc2nc2ccccc12)CC1C=CC=CC1B(O)O)CC1=C2C=CC=CC2Nc2ccccc21.c1ccc2c(CNCCCNCc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1
InChIInChI=1S/C45H46B2N4O4.C31H28N4.C12H16BBrO2/c52-46(53)40-20-7-1-14-32(40)28-50(30-38-34-16-3-9-22-42(34)48-43-23-10-4-17-35(38)43)26-13-27-51(29-33-15-2-8-21-41(33)47(54)55)31-39-36-18-5-11-24-44(36)49-45-25-12-6-19-37(39)45;1-5-14-28-22(10-1)26(23-11-2-6-15-29(23)34-28)20-32-18-9-19-33-21-27-24-12-3-7-16-30(24)35-31-17-8-4-13-25(27)31;1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h1-12,14-25,32,40,44,49,52-55H,13,26-31H2;1-8,10-17,32-33H,9,18-21H2;3-6H,7-9H2,1-2H3
InChIKeyUZKVWFHJWXMJFQ-UHFFFAOYSA-N
XLogP14.43
TPSA180.62 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001468.08
LogP ≤ 514.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[[acridin-9-ylmethyl-[3-[4a,10-dihydroacridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]propyl]amino]methyl]cyclohexa-2,4-dien-1-yl]boronic acid;N,N'-bis(acridin-9-ylmethyl)propane-1,3-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane?
The IUPAC name of [6-[[acridin-9-ylmethyl-[3-[4a,10-dihydroacridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]propyl]amino]methyl]cyclohexa-2,4-dien-1-yl]boronic acid;N,N'-bis(acridin-9-ylmethyl)propane-1,3-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane (CID 161236427) is [6-[[acridin-9-ylmethyl-[3-[4a,10-dihydroacridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]propyl]amino]methyl]cyclohexa-2,4-dien-1-yl]boronic acid;N,N'-bis(acridin-9-ylmethyl)propane-1,3-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for [6-[[acridin-9-ylmethyl-[3-[4a,10-dihydroacridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]propyl]amino]methyl]cyclohexa-2,4-dien-1-yl]boronic acid;N,N'-bis(acridin-9-ylmethyl)propane-1,3-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane?
The canonical SMILES for [6-[[acridin-9-ylmethyl-[3-[4a,10-dihydroacridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]propyl]amino]methyl]cyclohexa-2,4-dien-1-yl]boronic acid;N,N'-bis(acridin-9-ylmethyl)propane-1,3-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane is CC1(C)COB(c2ccccc2CBr)OC1.OB(O)c1ccccc1CN(CCCN(Cc1c2ccccc2nc2ccccc12)CC1C=CC=CC1B(O)O)CC1=C2C=CC=CC2Nc2ccccc21.c1ccc2c(CNCCCNCc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1.
What is the InChIKey of [6-[[acridin-9-ylmethyl-[3-[4a,10-dihydroacridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]propyl]amino]methyl]cyclohexa-2,4-dien-1-yl]boronic acid;N,N'-bis(acridin-9-ylmethyl)propane-1,3-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane?
The InChIKey is UZKVWFHJWXMJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46B2N4O4.C31H28N4.C12H16BBrO2/c52-46(53)40-20-7-1-14-32(40)28-50(30-38-34-16-3-9-22-42(34)48-43-23-10-4-17-35(38)43)26-13-27-51(29-33-15-2-8-21-41(33)47(54)55)31-39-36-18-5-11-24-44(36)49-45-25-12-6-19-37(39)45;1-5-14-28-22(10-1)26(23-11-2-6-15-29(23)34-28)20-32-18-9-19-33-21-27-24-12-3-7-16-30(24)35-31-17-8-4-13-25(27)31;1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h1-12,14-25,32,40,44,49,52-55H,13,26-31H2;1-8,10-17,32-33H,9,18-21H2;3-6H,7-9H2,1-2H3.
What are the key properties of [6-[[acridin-9-ylmethyl-[3-[4a,10-dihydroacridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]propyl]amino]methyl]cyclohexa-2,4-dien-1-yl]boronic acid;N,N'-bis(acridin-9-ylmethyl)propane-1,3-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane?
[6-[[acridin-9-ylmethyl-[3-[4a,10-dihydroacridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]propyl]amino]methyl]cyclohexa-2,4-dien-1-yl]boronic acid;N,N'-bis(acridin-9-ylmethyl)propane-1,3-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane has a molecular weight of 1468.08 g/mol, XLogP of 14.43, 24 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[acridin-9-ylmethyl-[3-[4a,10-dihydroacridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]propyl]amino]methyl]cyclohexa-2,4-dien-1-yl]boronic acid;N,N'-bis(acridin-9-ylmethyl)propane-1,3-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 161236427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).