1,2-dichlorobenzene;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

C30H26B2Cl2N2O4 — CID 139166066

IUPAC1,2-dichlorobenzene;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
SMILESCc1cc[n+]([B-]23Oc4ccccc4O[B-]2([n+]2ccc(C)cc2)Oc2ccccc2O3)cc1.Clc1ccccc1Cl
InChIInChI=1S/C24H22B2N2O4.C6H4Cl2/c1-19-11-15-27(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;7-5-3-1-2-4-6(5)8/h3-18H,1-2H3;1-4H
InChIKeyQDLGBNWFNYCWIQ-UHFFFAOYSA-N
MW571.08 g/mol
LogP6.17
Rot. Bonds2

About 1,2-dichlorobenzene;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

1,2-dichlorobenzene;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 (PubChem CID 139166066) has the molecular formula C30H26B2Cl2N2O4 and a molecular weight of 571.08 g/mol. Its IUPAC name is 1,2-dichlorobenzene;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.

Molecular Properties

Compound Name1,2-dichlorobenzene;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
PubChem CID139166066
Molecular FormulaC30H26B2Cl2N2O4
Molecular Weight571.08 g/mol
Exact Mass570.15
IUPAC Name1,2-dichlorobenzene;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
SMILESCc1cc[n+]([B-]23Oc4ccccc4O[B-]2([n+]2ccc(C)cc2)Oc2ccccc2O3)cc1.Clc1ccccc1Cl
InChIInChI=1S/C24H22B2N2O4.C6H4Cl2/c1-19-11-15-27(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;7-5-3-1-2-4-6(5)8/h3-18H,1-2H3;1-4H
InChIKeyQDLGBNWFNYCWIQ-UHFFFAOYSA-N
XLogP6.17
TPSA44.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.08
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,2-dichlorobenzene;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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-dichlorobenzene;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?
The IUPAC name of 1,2-dichlorobenzene;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 139166066) is 1,2-dichlorobenzene;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.
What is the SMILES notation for 1,2-dichlorobenzene;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?
The canonical SMILES for 1,2-dichlorobenzene;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 is Cc1cc[n+]([B-]23Oc4ccccc4O[B-]2([n+]2ccc(C)cc2)Oc2ccccc2O3)cc1.Clc1ccccc1Cl.
What is the InChIKey of 1,2-dichlorobenzene;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?
The InChIKey is QDLGBNWFNYCWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22B2N2O4.C6H4Cl2/c1-19-11-15-27(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;7-5-3-1-2-4-6(5)8/h3-18H,1-2H3;1-4H.
What are the key properties of 1,2-dichlorobenzene;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?
1,2-dichlorobenzene;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 has a molecular weight of 571.08 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichlorobenzene;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 is sourced from PubChem (CID 139166066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).