chloroform;1-(2-methoxyphenyl)-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene

C25H19BCl3NO3 — CID 139138357

IUPACchloroform;1-(2-methoxyphenyl)-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
SMILESCOc1ccccc1[B-]12Oc3ccccc3-c3cccc([n+]31)-c1ccccc1O2.ClC(Cl)Cl
InChIInChI=1S/C24H18BNO3.CHCl3/c1-27-24-16-7-4-11-19(24)25-26-20(17-9-2-5-14-22(17)28-25)12-8-13-21(26)18-10-3-6-15-23(18)29-25;2-1(3)4/h2-16H,1H3;1H
InChIKeySZGDAXMZARRNKN-UHFFFAOYSA-N
MW498.60 g/mol
LogP5.78
Rot. Bonds2

About chloroform;1-(2-methoxyphenyl)-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene

chloroform;1-(2-methoxyphenyl)-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene (PubChem CID 139138357) has the molecular formula C25H19BCl3NO3 and a molecular weight of 498.60 g/mol. Its IUPAC name is chloroform;1-(2-methoxyphenyl)-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene.

Molecular Properties

Compound Namechloroform;1-(2-methoxyphenyl)-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
PubChem CID139138357
Molecular FormulaC25H19BCl3NO3
Molecular Weight498.60 g/mol
Exact Mass497.05
IUPAC Namechloroform;1-(2-methoxyphenyl)-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
SMILESCOc1ccccc1[B-]12Oc3ccccc3-c3cccc([n+]31)-c1ccccc1O2.ClC(Cl)Cl
InChIInChI=1S/C24H18BNO3.CHCl3/c1-27-24-16-7-4-11-19(24)25-26-20(17-9-2-5-14-22(17)28-25)12-8-13-21(26)18-10-3-6-15-23(18)29-25;2-1(3)4/h2-16H,1H3;1H
InChIKeySZGDAXMZARRNKN-UHFFFAOYSA-N
XLogP5.78
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloroform;1-(2-methoxyphenyl)-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene?
The IUPAC name of chloroform;1-(2-methoxyphenyl)-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene (CID 139138357) is chloroform;1-(2-methoxyphenyl)-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene.
What is the SMILES notation for chloroform;1-(2-methoxyphenyl)-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene?
The canonical SMILES for chloroform;1-(2-methoxyphenyl)-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene is COc1ccccc1[B-]12Oc3ccccc3-c3cccc([n+]31)-c1ccccc1O2.ClC(Cl)Cl.
What is the InChIKey of chloroform;1-(2-methoxyphenyl)-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene?
The InChIKey is SZGDAXMZARRNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BNO3.CHCl3/c1-27-24-16-7-4-11-19(24)25-26-20(17-9-2-5-14-22(17)28-25)12-8-13-21(26)18-10-3-6-15-23(18)29-25;2-1(3)4/h2-16H,1H3;1H.
What are the key properties of chloroform;1-(2-methoxyphenyl)-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene?
chloroform;1-(2-methoxyphenyl)-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene has a molecular weight of 498.60 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;1-(2-methoxyphenyl)-2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene is sourced from PubChem (CID 139138357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).