[(1R,2R)-2-azaniumylcyclohexyl]azanium;2,23,25,46,47,50,51,54-octaoxa-1,24-diboranuidatridecacyclo[34.10.2.21,4.221,24.224,27.03,12.06,11.013,22.014,19.026,35.029,34.037,42.044,48]tetrapentaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(48),37,39,41,43-icosaene

C50H44B2N2O8 — CID 53231513

IUPAC[(1R,2R)-2-azaniumylcyclohexyl]azanium;2,23,25,46,47,50,51,54-octaoxa-1,24-diboranuidatridecacyclo[34.10.2.21,4.221,24.224,27.03,12.06,11.013,22.014,19.026,35.029,34.037,42.044,48]tetrapentaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(48),37,39,41,43-icosaene
SMILES[NH3+][C@@H]1CCCC[C@H]1[NH3+].c1ccc2c3c4c(cc2c1)CO[B-]1(OCc2cc5ccccc5c(c2O1)-c1c2c(cc5ccccc15)CO[B-]1(OCc5cc6ccccc6c-3c5O1)O2)O4
InChIInChI=1S/C44H28B2O8.C6H14N2/c1-5-13-33-25(9-1)17-29-21-47-45-48-23-31-19-27-11-3-7-15-35(27)39(43(31)53-45)40-36-16-8-4-12-28(36)20-32-24-50-46(54-44(32)40)49-22-30-18-26-10-2-6-14-34(26)38(42(30)52-46)37(33)41(29)51-45;7-5-3-1-2-4-6(5)8/h1-20H,21-24H2;5-6H,1-4,7-8H2/q-2;/p+2/t;5-,6-/m.1/s1
InChIKeySVMVSSZYYJISSW-PZMDUNNRSA-P
MW822.53 g/mol
LogP8.64
Rot. Bonds

About [(1R,2R)-2-azaniumylcyclohexyl]azanium;2,23,25,46,47,50,51,54-octaoxa-1,24-diboranuidatridecacyclo[34.10.2.21,4.221,24.224,27.03,12.06,11.013,22.014,19.026,35.029,34.037,42.044,48]tetrapentaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(48),37,39,41,43-icosaene

[(1R,2R)-2-azaniumylcyclohexyl]azanium;2,23,25,46,47,50,51,54-octaoxa-1,24-diboranuidatridecacyclo[34.10.2.21,4.221,24.224,27.03,12.06,11.013,22.014,19.026,35.029,34.037,42.044,48]tetrapentaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(48),37,39,41,43-icosaene (PubChem CID 53231513) has the molecular formula C50H44B2N2O8 and a molecular weight of 822.53 g/mol. Its IUPAC name is [(1R,2R)-2-azaniumylcyclohexyl]azanium;2,23,25,46,47,50,51,54-octaoxa-1,24-diboranuidatridecacyclo[34.10.2.21,4.221,24.224,27.03,12.06,11.013,22.014,19.026,35.029,34.037,42.044,48]tetrapentaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(48),37,39,41,43-icosaene.

Molecular Properties

Compound Name[(1R,2R)-2-azaniumylcyclohexyl]azanium;2,23,25,46,47,50,51,54-octaoxa-1,24-diboranuidatridecacyclo[34.10.2.21,4.221,24.224,27.03,12.06,11.013,22.014,19.026,35.029,34.037,42.044,48]tetrapentaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(48),37,39,41,43-icosaene
PubChem CID53231513
Molecular FormulaC50H44B2N2O8
Molecular Weight822.53 g/mol
Exact Mass822.33
IUPAC Name[(1R,2R)-2-azaniumylcyclohexyl]azanium;2,23,25,46,47,50,51,54-octaoxa-1,24-diboranuidatridecacyclo[34.10.2.21,4.221,24.224,27.03,12.06,11.013,22.014,19.026,35.029,34.037,42.044,48]tetrapentaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(48),37,39,41,43-icosaene
SMILES[NH3+][C@@H]1CCCC[C@H]1[NH3+].c1ccc2c3c4c(cc2c1)CO[B-]1(OCc2cc5ccccc5c(c2O1)-c1c2c(cc5ccccc15)CO[B-]1(OCc5cc6ccccc6c-3c5O1)O2)O4
InChIInChI=1S/C44H28B2O8.C6H14N2/c1-5-13-33-25(9-1)17-29-21-47-45-48-23-31-19-27-11-3-7-15-35(27)39(43(31)53-45)40-36-16-8-4-12-28(36)20-32-24-50-46(54-44(32)40)49-22-30-18-26-10-2-6-14-34(26)38(42(30)52-46)37(33)41(29)51-45;7-5-3-1-2-4-6(5)8/h1-20H,21-24H2;5-6H,1-4,7-8H2/q-2;/p+2/t;5-,6-/m.1/s1
InChIKeySVMVSSZYYJISSW-PZMDUNNRSA-P
XLogP8.64
TPSA129.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.53
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2R)-2-azaniumylcyclohexyl]azanium;2,23,25,46,47,50,51,54-octaoxa-1,24-diboranuidatridecacyclo[34.10.2.21,4.221,24.224,27.03,12.06,11.013,22.014,19.026,35.029,34.037,42.044,48]tetrapentaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(48),37,39,41,43-icosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-azaniumylcyclohexyl]azanium;2,23,25,46,47,50,51,54-octaoxa-1,24-diboranuidatridecacyclo[34.10.2.21,4.221,24.224,27.03,12.06,11.013,22.014,19.026,35.029,34.037,42.044,48]tetrapentaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(48),37,39,41,43-icosaene?
The IUPAC name of [(1R,2R)-2-azaniumylcyclohexyl]azanium;2,23,25,46,47,50,51,54-octaoxa-1,24-diboranuidatridecacyclo[34.10.2.21,4.221,24.224,27.03,12.06,11.013,22.014,19.026,35.029,34.037,42.044,48]tetrapentaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(48),37,39,41,43-icosaene (CID 53231513) is [(1R,2R)-2-azaniumylcyclohexyl]azanium;2,23,25,46,47,50,51,54-octaoxa-1,24-diboranuidatridecacyclo[34.10.2.21,4.221,24.224,27.03,12.06,11.013,22.014,19.026,35.029,34.037,42.044,48]tetrapentaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(48),37,39,41,43-icosaene.
What is the SMILES notation for [(1R,2R)-2-azaniumylcyclohexyl]azanium;2,23,25,46,47,50,51,54-octaoxa-1,24-diboranuidatridecacyclo[34.10.2.21,4.221,24.224,27.03,12.06,11.013,22.014,19.026,35.029,34.037,42.044,48]tetrapentaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(48),37,39,41,43-icosaene?
The canonical SMILES for [(1R,2R)-2-azaniumylcyclohexyl]azanium;2,23,25,46,47,50,51,54-octaoxa-1,24-diboranuidatridecacyclo[34.10.2.21,4.221,24.224,27.03,12.06,11.013,22.014,19.026,35.029,34.037,42.044,48]tetrapentaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(48),37,39,41,43-icosaene is [NH3+][C@@H]1CCCC[C@H]1[NH3+].c1ccc2c3c4c(cc2c1)CO[B-]1(OCc2cc5ccccc5c(c2O1)-c1c2c(cc5ccccc15)CO[B-]1(OCc5cc6ccccc6c-3c5O1)O2)O4.
What is the InChIKey of [(1R,2R)-2-azaniumylcyclohexyl]azanium;2,23,25,46,47,50,51,54-octaoxa-1,24-diboranuidatridecacyclo[34.10.2.21,4.221,24.224,27.03,12.06,11.013,22.014,19.026,35.029,34.037,42.044,48]tetrapentaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(48),37,39,41,43-icosaene?
The InChIKey is SVMVSSZYYJISSW-PZMDUNNRSA-P. The full InChI is InChI=1S/C44H28B2O8.C6H14N2/c1-5-13-33-25(9-1)17-29-21-47-45-48-23-31-19-27-11-3-7-15-35(27)39(43(31)53-45)40-36-16-8-4-12-28(36)20-32-24-50-46(54-44(32)40)49-22-30-18-26-10-2-6-14-34(26)38(42(30)52-46)37(33)41(29)51-45;7-5-3-1-2-4-6(5)8/h1-20H,21-24H2;5-6H,1-4,7-8H2/q-2;/p+2/t;5-,6-/m.1/s1.
What are the key properties of [(1R,2R)-2-azaniumylcyclohexyl]azanium;2,23,25,46,47,50,51,54-octaoxa-1,24-diboranuidatridecacyclo[34.10.2.21,4.221,24.224,27.03,12.06,11.013,22.014,19.026,35.029,34.037,42.044,48]tetrapentaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(48),37,39,41,43-icosaene?
[(1R,2R)-2-azaniumylcyclohexyl]azanium;2,23,25,46,47,50,51,54-octaoxa-1,24-diboranuidatridecacyclo[34.10.2.21,4.221,24.224,27.03,12.06,11.013,22.014,19.026,35.029,34.037,42.044,48]tetrapentaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(48),37,39,41,43-icosaene has a molecular weight of 822.53 g/mol, XLogP of 8.64, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-azaniumylcyclohexyl]azanium;2,23,25,46,47,50,51,54-octaoxa-1,24-diboranuidatridecacyclo[34.10.2.21,4.221,24.224,27.03,12.06,11.013,22.014,19.026,35.029,34.037,42.044,48]tetrapentaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(48),37,39,41,43-icosaene is sourced from PubChem (CID 53231513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).