[2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid;N,N'-bis(acridin-9-ylmethyl)ethane-1,2-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane

C86H82B3BrN8O6 — CID 161411694

IUPAC[2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid;N,N'-bis(acridin-9-ylmethyl)ethane-1,2-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCC1(C)COB(c2ccccc2CBr)OC1.OB(O)c1ccccc1CN(CCN(Cc1ccccc1B(O)O)Cc1c2ccccc2nc2ccccc12)Cc1c2ccccc2nc2ccccc12.c1ccc2c(CNCCNCc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1
InChIInChI=1S/C44H40B2N4O4.C30H26N4.C12H16BBrO2/c51-45(52)39-19-7-1-13-31(39)27-49(29-37-33-15-3-9-21-41(33)47-42-22-10-4-16-34(37)42)25-26-50(28-32-14-2-8-20-40(32)46(53)54)30-38-35-17-5-11-23-43(35)48-44-24-12-6-18-36(38)44;1-5-13-27-21(9-1)25(22-10-2-6-14-28(22)33-27)19-31-17-18-32-20-26-23-11-3-7-15-29(23)34-30-16-8-4-12-24(26)30;1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h1-24,51-54H,25-30H2;1-16,31-32H,17-20H2;3-6H,7-9H2,1-2H3
InChIKeyVVNXYUCIOPAXPB-UHFFFAOYSA-N
MW1435.99 g/mol
LogP13.47
Rot. Bonds22

About [2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid;N,N'-bis(acridin-9-ylmethyl)ethane-1,2-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane

[2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid;N,N'-bis(acridin-9-ylmethyl)ethane-1,2-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane (PubChem CID 161411694) has the molecular formula C86H82B3BrN8O6 and a molecular weight of 1435.99 g/mol. Its IUPAC name is [2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid;N,N'-bis(acridin-9-ylmethyl)ethane-1,2-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name[2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid;N,N'-bis(acridin-9-ylmethyl)ethane-1,2-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
PubChem CID161411694
Molecular FormulaC86H82B3BrN8O6
Molecular Weight1435.99 g/mol
Exact Mass1434.58
IUPAC Name[2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid;N,N'-bis(acridin-9-ylmethyl)ethane-1,2-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCC1(C)COB(c2ccccc2CBr)OC1.OB(O)c1ccccc1CN(CCN(Cc1ccccc1B(O)O)Cc1c2ccccc2nc2ccccc12)Cc1c2ccccc2nc2ccccc12.c1ccc2c(CNCCNCc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1
InChIInChI=1S/C44H40B2N4O4.C30H26N4.C12H16BBrO2/c51-45(52)39-19-7-1-13-31(39)27-49(29-37-33-15-3-9-21-41(33)47-42-22-10-4-16-34(37)42)25-26-50(28-32-14-2-8-20-40(32)46(53)54)30-38-35-17-5-11-23-43(35)48-44-24-12-6-18-36(38)44;1-5-13-27-21(9-1)25(22-10-2-6-14-28(22)33-27)19-31-17-18-32-20-26-23-11-3-7-15-29(23)34-30-16-8-4-12-24(26)30;1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h1-24,51-54H,25-30H2;1-16,31-32H,17-20H2;3-6H,7-9H2,1-2H3
InChIKeyVVNXYUCIOPAXPB-UHFFFAOYSA-N
XLogP13.47
TPSA181.48 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001435.99
LogP ≤ 513.47
H-Bond Donors ≤ 56
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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Related Compounds

[2-[[Acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid
CID 23572372
2-[bis[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]ethanol;N-ethyl-N-[3-[1,2,3,4-tetrahydroacridin-9-yl-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]propyl]hydroxylamine
CID 89735295
2-[Bis[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]amino]ethanol
CID 89735297
10-Methyl-9-(4-piperazin-1-ylphenyl)acridin-10-ium;9-(4-piperazin-1-ylphenyl)-10-prop-2-enylacridin-10-ium;bromide;chloride
CID 143850468
[2-[[acridin-9-ylmethyl-[5-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]pentyl]amino]methyl]phenyl]boronic acid;N,N'-bis(acridin-9-ylmethyl)pentane-1,5-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
CID 157672983
[2-[[acridin-9-ylmethyl-[6-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]hexyl]amino]methyl]phenyl]boronic acid;N,N'-bis(acridin-9-ylmethyl)hexane-1,6-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
CID 157736508
CID 158994501
CID 158994501
ethanol;2-ethenylquinoline;2-ethylquinoline;(2S)-2-ethyl-1,2,3,4-tetrahydroquinoline;methane;2-methylquinoline
CID 160048760
[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
2-ethylquinoline;N-methyl-1-quinolin-2-ylmethanamine;2-methyl-N-(quinolin-2-ylmethyl)propan-2-amine;N-(quinolin-2-ylmethyl)ethanamine;N-(quinolin-2-ylmethyl)propan-2-amine
CID 161454840
2-bromoaniline;8-bromo-2-(bromomethyl)quinoline;8-bromo-2-methylquinoline;1-(8-bromoquinolin-2-yl)-N-methylmethanamine;tert-butyl N-[(8-bromoquinolin-2-yl)methyl]-N-methylcarbamate;[2-(methylaminomethyl)quinolin-8-yl]boronic acid;[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]quinolin-8-yl]boronic acid
CID 161463145
[2-[[acridin-9-ylmethyl-[3-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]propyl]amino]methyl]phenyl]boronic acid;N,N'-bis(acridin-9-ylmethyl)propane-1,3-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
CID 161689346

Frequently Asked Questions

What is the IUPAC name of [2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid;N,N'-bis(acridin-9-ylmethyl)ethane-1,2-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane?
The IUPAC name of [2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid;N,N'-bis(acridin-9-ylmethyl)ethane-1,2-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane (CID 161411694) is [2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid;N,N'-bis(acridin-9-ylmethyl)ethane-1,2-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for [2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid;N,N'-bis(acridin-9-ylmethyl)ethane-1,2-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane?
The canonical SMILES for [2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid;N,N'-bis(acridin-9-ylmethyl)ethane-1,2-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane is CC1(C)COB(c2ccccc2CBr)OC1.OB(O)c1ccccc1CN(CCN(Cc1ccccc1B(O)O)Cc1c2ccccc2nc2ccccc12)Cc1c2ccccc2nc2ccccc12.c1ccc2c(CNCCNCc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1.
What is the InChIKey of [2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid;N,N'-bis(acridin-9-ylmethyl)ethane-1,2-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane?
The InChIKey is VVNXYUCIOPAXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40B2N4O4.C30H26N4.C12H16BBrO2/c51-45(52)39-19-7-1-13-31(39)27-49(29-37-33-15-3-9-21-41(33)47-42-22-10-4-16-34(37)42)25-26-50(28-32-14-2-8-20-40(32)46(53)54)30-38-35-17-5-11-23-43(35)48-44-24-12-6-18-36(38)44;1-5-13-27-21(9-1)25(22-10-2-6-14-28(22)33-27)19-31-17-18-32-20-26-23-11-3-7-15-29(23)34-30-16-8-4-12-24(26)30;1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h1-24,51-54H,25-30H2;1-16,31-32H,17-20H2;3-6H,7-9H2,1-2H3.
What are the key properties of [2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid;N,N'-bis(acridin-9-ylmethyl)ethane-1,2-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane?
[2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid;N,N'-bis(acridin-9-ylmethyl)ethane-1,2-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane has a molecular weight of 1435.99 g/mol, XLogP of 13.47, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[acridin-9-ylmethyl-[2-[acridin-9-ylmethyl-[(2-boronophenyl)methyl]amino]ethyl]amino]methyl]phenyl]boronic acid;N,N'-bis(acridin-9-ylmethyl)ethane-1,2-diamine;2-[2-(bromomethyl)phenyl]-5,5-dimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 161411694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).