9,9,17-triphenyl-8-oxa-17-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene

C31H23BN2O — CID 139142837

IUPAC9,9,17-triphenyl-8-oxa-17-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene
SMILESc1ccc(-n2c3[n+](c4ccccc42)[B-](c2ccccc2)(c2ccccc2)Oc2ccccc2-3)cc1
InChIInChI=1S/C31H23BN2O/c1-4-14-24(15-5-1)32(25-16-6-2-7-17-25)34-29-22-12-11-21-28(29)33(26-18-8-3-9-19-26)31(34)27-20-10-13-23-30(27)35-32/h1-23H
InChIKeyAZZGEXFDUZNEBI-UHFFFAOYSA-N
MW450.35 g/mol
LogP5.08
Rot. Bonds3

About 9,9,17-triphenyl-8-oxa-17-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene

9,9,17-triphenyl-8-oxa-17-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene (PubChem CID 139142837) has the molecular formula C31H23BN2O and a molecular weight of 450.35 g/mol. Its IUPAC name is 9,9,17-triphenyl-8-oxa-17-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene.

Molecular Properties

Compound Name9,9,17-triphenyl-8-oxa-17-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene
PubChem CID139142837
Molecular FormulaC31H23BN2O
Molecular Weight450.35 g/mol
Exact Mass450.19
IUPAC Name9,9,17-triphenyl-8-oxa-17-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene
SMILESc1ccc(-n2c3[n+](c4ccccc42)[B-](c2ccccc2)(c2ccccc2)Oc2ccccc2-3)cc1
InChIInChI=1S/C31H23BN2O/c1-4-14-24(15-5-1)32(25-16-6-2-7-17-25)34-29-22-12-11-21-28(29)33(26-18-8-3-9-19-26)31(34)27-20-10-13-23-30(27)35-32/h1-23H
InChIKeyAZZGEXFDUZNEBI-UHFFFAOYSA-N
XLogP5.08
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.35
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,9,17-triphenyl-8-oxa-17-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9,9,17-triphenyl-8-oxa-17-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene?
The IUPAC name of 9,9,17-triphenyl-8-oxa-17-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene (CID 139142837) is 9,9,17-triphenyl-8-oxa-17-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene.
What is the SMILES notation for 9,9,17-triphenyl-8-oxa-17-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene?
The canonical SMILES for 9,9,17-triphenyl-8-oxa-17-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene is c1ccc(-n2c3[n+](c4ccccc42)[B-](c2ccccc2)(c2ccccc2)Oc2ccccc2-3)cc1.
What is the InChIKey of 9,9,17-triphenyl-8-oxa-17-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene?
The InChIKey is AZZGEXFDUZNEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BN2O/c1-4-14-24(15-5-1)32(25-16-6-2-7-17-25)34-29-22-12-11-21-28(29)33(26-18-8-3-9-19-26)31(34)27-20-10-13-23-30(27)35-32/h1-23H.
What are the key properties of 9,9,17-triphenyl-8-oxa-17-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene?
9,9,17-triphenyl-8-oxa-17-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene has a molecular weight of 450.35 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9,17-triphenyl-8-oxa-17-aza-10-azonia-9-boranuidatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11,13,15-heptaene is sourced from PubChem (CID 139142837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).