2,2-diphenyl-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene

C25H18BNO — CID 139037611

IUPAC2,2-diphenyl-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
SMILESc1ccc([B-]2(c3ccccc3)Oc3cccc4ccc5ccc[n+]2c5c34)cc1
InChIInChI=1S/C25H18BNO/c1-3-11-21(12-4-1)26(22-13-5-2-6-14-22)27-18-8-10-20-17-16-19-9-7-15-23(28-26)24(19)25(20)27/h1-18H
InChIKeyZWBOPYYSSVNYHT-UHFFFAOYSA-N
MW359.24 g/mol
LogP3.78
Rot. Bonds2

About 2,2-diphenyl-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene

2,2-diphenyl-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene (PubChem CID 139037611) has the molecular formula C25H18BNO and a molecular weight of 359.24 g/mol. Its IUPAC name is 2,2-diphenyl-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene.

Molecular Properties

Compound Name2,2-diphenyl-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
PubChem CID139037611
Molecular FormulaC25H18BNO
Molecular Weight359.24 g/mol
Exact Mass359.15
IUPAC Name2,2-diphenyl-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
SMILESc1ccc([B-]2(c3ccccc3)Oc3cccc4ccc5ccc[n+]2c5c34)cc1
InChIInChI=1S/C25H18BNO/c1-3-11-21(12-4-1)26(22-13-5-2-6-14-22)27-18-8-10-20-17-16-19-9-7-15-23(28-26)24(19)25(20)27/h1-18H
InChIKeyZWBOPYYSSVNYHT-UHFFFAOYSA-N
XLogP3.78
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,2-diphenyl-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene with MolForge

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Related Compounds

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(8-Fluoro-9-oxa-7-azonia-8-boranuidatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2,4,6,11,13,15,17-octaen-8-yl)-(4-methylphenyl)methanone
CID 154710147
[(2S)-2-fluoro-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-2-yl]-(4-methylphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of 2,2-diphenyl-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
The IUPAC name of 2,2-diphenyl-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene (CID 139037611) is 2,2-diphenyl-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene.
What is the SMILES notation for 2,2-diphenyl-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
The canonical SMILES for 2,2-diphenyl-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene is c1ccc([B-]2(c3ccccc3)Oc3cccc4ccc5ccc[n+]2c5c34)cc1.
What is the InChIKey of 2,2-diphenyl-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
The InChIKey is ZWBOPYYSSVNYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BNO/c1-3-11-21(12-4-1)26(22-13-5-2-6-14-22)27-18-8-10-20-17-16-19-9-7-15-23(28-26)24(19)25(20)27/h1-18H.
What are the key properties of 2,2-diphenyl-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
2,2-diphenyl-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene has a molecular weight of 359.24 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenyl-3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene is sourced from PubChem (CID 139037611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).