4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;trifluoroborane;fluoride

C18H15BBrF4N3O — CID 164887368

IUPAC4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;trifluoroborane;fluoride
SMILESBrc1ccc(-n2c[n+]3c(n2)COC2Cc4ccccc4C23)cc1.FB(F)F.[F-]
InChIInChI=1S/C18H15BrN3O.BF3.FH/c19-13-5-7-14(8-6-13)22-11-21-17(20-22)10-23-16-9-12-3-1-2-4-15(12)18(16)21;2-1(3)4;/h1-8,11,16,18H,9-10H2;;1H/q+1;;/p-1
InChIKeyKTJJZDXEMKJBIH-UHFFFAOYSA-M
MW456.05 g/mol
LogP0.85
Rot. Bonds1

About 4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;trifluoroborane;fluoride

4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;trifluoroborane;fluoride (PubChem CID 164887368) has the molecular formula C18H15BBrF4N3O and a molecular weight of 456.05 g/mol. Its IUPAC name is 4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;trifluoroborane;fluoride.

Molecular Properties

Compound Name4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;trifluoroborane;fluoride
PubChem CID164887368
Molecular FormulaC18H15BBrF4N3O
Molecular Weight456.05 g/mol
Exact Mass455.04
IUPAC Name4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;trifluoroborane;fluoride
SMILESBrc1ccc(-n2c[n+]3c(n2)COC2Cc4ccccc4C23)cc1.FB(F)F.[F-]
InChIInChI=1S/C18H15BrN3O.BF3.FH/c19-13-5-7-14(8-6-13)22-11-21-17(20-22)10-23-16-9-12-3-1-2-4-15(12)18(16)21;2-1(3)4;/h1-8,11,16,18H,9-10H2;;1H/q+1;;/p-1
InChIKeyKTJJZDXEMKJBIH-UHFFFAOYSA-M
XLogP0.85
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.05
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;trifluoroborane;fluoride?
The IUPAC name of 4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;trifluoroborane;fluoride (CID 164887368) is 4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;trifluoroborane;fluoride.
What is the SMILES notation for 4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;trifluoroborane;fluoride?
The canonical SMILES for 4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;trifluoroborane;fluoride is Brc1ccc(-n2c[n+]3c(n2)COC2Cc4ccccc4C23)cc1.FB(F)F.[F-].
What is the InChIKey of 4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;trifluoroborane;fluoride?
The InChIKey is KTJJZDXEMKJBIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15BrN3O.BF3.FH/c19-13-5-7-14(8-6-13)22-11-21-17(20-22)10-23-16-9-12-3-1-2-4-15(12)18(16)21;2-1(3)4;/h1-8,11,16,18H,9-10H2;;1H/q+1;;/p-1.
What are the key properties of 4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;trifluoroborane;fluoride?
4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;trifluoroborane;fluoride has a molecular weight of 456.05 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;trifluoroborane;fluoride is sourced from PubChem (CID 164887368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).