bis(4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium);oxolane

C52H52B4N4O9 — CID 139166068

IUPACbis(4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium);oxolane
SMILESC1CCOC1.Cc1cc[n+]([B-]23Oc4ccccc4O[B-]2([n+]2ccc(C)cc2)Oc2ccccc2O3)cc1.Cc1cc[n+]([B-]23Oc4ccccc4O[B-]2([n+]2ccc(C)cc2)Oc2ccccc2O3)cc1
InChIInChI=1S/2C24H22B2N2O4.C4H8O/c2*1-19-11-15-27(16-12-19)25-26(28-17-13-20(2)14-18-28,31-23-9-5-3-7-21(23)29-25)32-24-10-6-4-8-22(24)30-25;1-2-4-5-3-1/h2*3-18H,1-2H3;1-4H2
InChIKeyFUEQCZZPQQRETK-UHFFFAOYSA-N
MW920.25 g/mol
LogP7.14
Rot. Bonds4

About bis(4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium);oxolane

bis(4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium);oxolane (PubChem CID 139166068) has the molecular formula C52H52B4N4O9 and a molecular weight of 920.25 g/mol. Its IUPAC name is bis(4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium);oxolane.

Molecular Properties

Compound Namebis(4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium);oxolane
PubChem CID139166068
Molecular FormulaC52H52B4N4O9
Molecular Weight920.25 g/mol
Exact Mass920.41
IUPAC Namebis(4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium);oxolane
SMILESC1CCOC1.Cc1cc[n+]([B-]23Oc4ccccc4O[B-]2([n+]2ccc(C)cc2)Oc2ccccc2O3)cc1.Cc1cc[n+]([B-]23Oc4ccccc4O[B-]2([n+]2ccc(C)cc2)Oc2ccccc2O3)cc1
InChIInChI=1S/2C24H22B2N2O4.C4H8O/c2*1-19-11-15-27(16-12-19)25-26(28-17-13-20(2)14-18-28,31-23-9-5-3-7-21(23)29-25)32-24-10-6-4-8-22(24)30-25;1-2-4-5-3-1/h2*3-18H,1-2H3;1-4H2
InChIKeyFUEQCZZPQQRETK-UHFFFAOYSA-N
XLogP7.14
TPSA98.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.25
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze bis(4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium);oxolane with MolForge

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Related Compounds

4-Methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
CID 139056881
Dibutoxy(pyridin-4-yl)borane;diethoxy(pyridin-4-yl)borane;dimethoxy(pyridin-4-yl)borane;4-(1,3,2-dioxaborinan-2-yl)pyridine;4-(1,3,2-dioxaborolan-2-yl)pyridine;diphenoxy(pyridin-4-yl)borane;dipropoxy(pyridin-4-yl)borane;4-(4,6-dipyridin-4-yl-1,3,5,2,4,6-trioxatriborinan-2-yl)pyridine;pyridin-4-ylboronic acid
CID 159239577
Dibutoxy(quinolin-3-yl)borane;diethoxy(quinolin-3-yl)borane;dimethoxy(quinolin-3-yl)borane;3-(1,3,2-dioxaborinan-2-yl)quinoline;3-(1,3,2-dioxaborolan-2-yl)quinoline;diphenoxy(quinolin-3-yl)borane;dipropoxy(quinolin-3-yl)borane;3-[4,6-di(quinolin-3-yl)-1,3,5,2,4,6-trioxatriborinan-2-yl]quinoline;quinolin-3-ylboronic acid
CID 160224046
5,13,21,29-Tetrakis(morpholin-4-ylmethyl)-1,9,17,25-tetraphenyl-8,16,24,32,33,34,35,36-octaoxa-2,10,18,26-tetrazonia-1,9,17,25-tetraboranuidanonacyclo[28.2.1.16,9.114,17.122,25.02,7.010,15.018,23.026,31]hexatriaconta-2(7),3,5,10(15),11,13,18(23),19,21,26(31),27,29-dodecaene
CID 11217080
4-Methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium
CID 139166067

Frequently Asked Questions

What is the IUPAC name of bis(4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium);oxolane?
The IUPAC name of bis(4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium);oxolane (CID 139166068) is bis(4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium);oxolane.
What is the SMILES notation for bis(4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium);oxolane?
The canonical SMILES for bis(4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium);oxolane is C1CCOC1.Cc1cc[n+]([B-]23Oc4ccccc4O[B-]2([n+]2ccc(C)cc2)Oc2ccccc2O3)cc1.Cc1cc[n+]([B-]23Oc4ccccc4O[B-]2([n+]2ccc(C)cc2)Oc2ccccc2O3)cc1.
What is the InChIKey of bis(4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium);oxolane?
The InChIKey is FUEQCZZPQQRETK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H22B2N2O4.C4H8O/c2*1-19-11-15-27(16-12-19)25-26(28-17-13-20(2)14-18-28,31-23-9-5-3-7-21(23)29-25)32-24-10-6-4-8-22(24)30-25;1-2-4-5-3-1/h2*3-18H,1-2H3;1-4H2.
What are the key properties of bis(4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium);oxolane?
bis(4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium);oxolane has a molecular weight of 920.25 g/mol, XLogP of 7.14, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)-2,9,11,18-tetraoxa-1,10-diboranuidatetracyclo[8.8.0.03,8.012,17]octadeca-3,5,7,12,14,16-hexaen-1-yl]pyridin-1-ium);oxolane is sourced from PubChem (CID 139166068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).