11-fluoro-16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride

C23H17ClFNO2 — CID 15281320

IUPAC11-fluoro-16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride
SMILESFc1ccc2c(c1)C1c3cccc[n+]3C2CC1(c1ccoc1)c1ccoc1.[Cl-]
InChIInChI=1S/C23H17FNO2.ClH/c24-17-4-5-18-19(11-17)22-20-3-1-2-8-25(20)21(18)12-23(22,15-6-9-26-13-15)16-7-10-27-14-16;/h1-11,13-14,21-22H,12H2;1H/q+1;/p-1
InChIKeyIZMASSQXILJAHZ-UHFFFAOYSA-M
MW393.85 g/mol
LogP1.73
Rot. Bonds2

About 11-fluoro-16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride

11-fluoro-16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride (PubChem CID 15281320) has the molecular formula C23H17ClFNO2 and a molecular weight of 393.85 g/mol. Its IUPAC name is 11-fluoro-16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride.

Molecular Properties

Compound Name11-fluoro-16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride
PubChem CID15281320
Molecular FormulaC23H17ClFNO2
Molecular Weight393.85 g/mol
Exact Mass393.09
IUPAC Name11-fluoro-16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride
SMILESFc1ccc2c(c1)C1c3cccc[n+]3C2CC1(c1ccoc1)c1ccoc1.[Cl-]
InChIInChI=1S/C23H17FNO2.ClH/c24-17-4-5-18-19(11-17)22-20-3-1-2-8-25(20)21(18)12-23(22,15-6-9-26-13-15)16-7-10-27-14-16;/h1-11,13-14,21-22H,12H2;1H/q+1;/p-1
InChIKeyIZMASSQXILJAHZ-UHFFFAOYSA-M
XLogP1.73
TPSA30.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11-fluoro-16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-fluoro-16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride?
The IUPAC name of 11-fluoro-16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride (CID 15281320) is 11-fluoro-16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride.
What is the SMILES notation for 11-fluoro-16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride?
The canonical SMILES for 11-fluoro-16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride is Fc1ccc2c(c1)C1c3cccc[n+]3C2CC1(c1ccoc1)c1ccoc1.[Cl-].
What is the InChIKey of 11-fluoro-16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride?
The InChIKey is IZMASSQXILJAHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H17FNO2.ClH/c24-17-4-5-18-19(11-17)22-20-3-1-2-8-25(20)21(18)12-23(22,15-6-9-26-13-15)16-7-10-27-14-16;/h1-11,13-14,21-22H,12H2;1H/q+1;/p-1.
What are the key properties of 11-fluoro-16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride?
11-fluoro-16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride has a molecular weight of 393.85 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene chloride is sourced from PubChem (CID 15281320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).