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

C25H20BNO — CID 139042937

IUPAC2,2-bis(4-ethenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESC=Cc1ccc([B-]2(c3ccc(C=C)cc3)Oc3cccc4ccc[n+]2c34)cc1
InChIInChI=1S/C25H20BNO/c1-3-19-10-14-22(15-11-19)26(23-16-12-20(4-2)13-17-23)27-18-6-8-21-7-5-9-24(28-26)25(21)27/h3-18H,1-2H2
InChIKeyORHAPBUDNJXALQ-UHFFFAOYSA-N
MW361.25 g/mol
LogP3.91
Rot. Bonds4

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

2,2-bis(4-ethenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (PubChem CID 139042937) has the molecular formula C25H20BNO and a molecular weight of 361.25 g/mol. Its IUPAC name is 2,2-bis(4-ethenylphenyl)-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-ethenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
PubChem CID139042937
Molecular FormulaC25H20BNO
Molecular Weight361.25 g/mol
Exact Mass361.16
IUPAC Name2,2-bis(4-ethenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESC=Cc1ccc([B-]2(c3ccc(C=C)cc3)Oc3cccc4ccc[n+]2c34)cc1
InChIInChI=1S/C25H20BNO/c1-3-19-10-14-22(15-11-19)26(23-16-12-20(4-2)13-17-23)27-18-6-8-21-7-5-9-24(28-26)25(21)27/h3-18H,1-2H2
InChIKeyORHAPBUDNJXALQ-UHFFFAOYSA-N
XLogP3.91
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-ethenylphenyl)-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-ethenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (CID 139042937) is 2,2-bis(4-ethenylphenyl)-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-ethenylphenyl)-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-ethenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is C=Cc1ccc([B-]2(c3ccc(C=C)cc3)Oc3cccc4ccc[n+]2c34)cc1.
What is the InChIKey of 2,2-bis(4-ethenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The InChIKey is ORHAPBUDNJXALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BNO/c1-3-19-10-14-22(15-11-19)26(23-16-12-20(4-2)13-17-23)27-18-6-8-21-7-5-9-24(28-26)25(21)27/h3-18H,1-2H2.
What are the key properties of 2,2-bis(4-ethenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
2,2-bis(4-ethenylphenyl)-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 361.25 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-ethenylphenyl)-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 139042937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).