2,2-bis(4-iodophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

C21H14BI2NO — CID 139038555

IUPAC2,2-bis(4-iodophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESIc1ccc([B-]2(c3ccc(I)cc3)Oc3cccc4ccc[n+]2c34)cc1
InChIInChI=1S/C21H14BI2NO/c23-18-10-6-16(7-11-18)22(17-8-12-19(24)13-9-17)25-14-2-4-15-3-1-5-20(26-22)21(15)25/h1-14H
InChIKeyOOLQMXXIMDVQNX-UHFFFAOYSA-N
MW560.97 g/mol
LogP3.83
Rot. Bonds2

About 2,2-bis(4-iodophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

2,2-bis(4-iodophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (PubChem CID 139038555) has the molecular formula C21H14BI2NO and a molecular weight of 560.97 g/mol. Its IUPAC name is 2,2-bis(4-iodophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.

Molecular Properties

Compound Name2,2-bis(4-iodophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
PubChem CID139038555
Molecular FormulaC21H14BI2NO
Molecular Weight560.97 g/mol
Exact Mass560.93
IUPAC Name2,2-bis(4-iodophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESIc1ccc([B-]2(c3ccc(I)cc3)Oc3cccc4ccc[n+]2c34)cc1
InChIInChI=1S/C21H14BI2NO/c23-18-10-6-16(7-11-18)22(17-8-12-19(24)13-9-17)25-14-2-4-15-3-1-5-20(26-22)21(15)25/h1-14H
InChIKeyOOLQMXXIMDVQNX-UHFFFAOYSA-N
XLogP3.83
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.97
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-iodophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The IUPAC name of 2,2-bis(4-iodophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (CID 139038555) is 2,2-bis(4-iodophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.
What is the SMILES notation for 2,2-bis(4-iodophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The canonical SMILES for 2,2-bis(4-iodophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is Ic1ccc([B-]2(c3ccc(I)cc3)Oc3cccc4ccc[n+]2c34)cc1.
What is the InChIKey of 2,2-bis(4-iodophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The InChIKey is OOLQMXXIMDVQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BI2NO/c23-18-10-6-16(7-11-18)22(17-8-12-19(24)13-9-17)25-14-2-4-15-3-1-5-20(26-22)21(15)25/h1-14H.
What are the key properties of 2,2-bis(4-iodophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
2,2-bis(4-iodophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene has a molecular weight of 560.97 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-iodophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is sourced from PubChem (CID 139038555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).