16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carbonitrile chloride

C24H17ClN2O2 — CID 15281295

IUPAC16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carbonitrile chloride
SMILESN#CC12CC(c3ccoc3)(c3ccoc3)C(c3ccccc31)c1cccc[n+]12.[Cl-]
InChIInChI=1S/C24H17N2O2.ClH/c25-16-23-15-24(17-8-11-27-13-17,18-9-12-28-14-18)22(19-5-1-2-6-20(19)23)21-7-3-4-10-26(21)23;/h1-14,22H,15H2;1H/q+1;/p-1
InChIKeyFOHLSCHOOKYNEW-UHFFFAOYSA-M
MW400.87 g/mol
LogP1.27
Rot. Bonds2

About 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carbonitrile chloride

16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carbonitrile chloride (PubChem CID 15281295) has the molecular formula C24H17ClN2O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carbonitrile chloride.

Molecular Properties

Compound Name16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carbonitrile chloride
PubChem CID15281295
Molecular FormulaC24H17ClN2O2
Molecular Weight400.87 g/mol
Exact Mass400.10
IUPAC Name16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carbonitrile chloride
SMILESN#CC12CC(c3ccoc3)(c3ccoc3)C(c3ccccc31)c1cccc[n+]12.[Cl-]
InChIInChI=1S/C24H17N2O2.ClH/c25-16-23-15-24(17-8-11-27-13-17,18-9-12-28-14-18)22(19-5-1-2-6-20(19)23)21-7-3-4-10-26(21)23;/h1-14,22H,15H2;1H/q+1;/p-1
InChIKeyFOHLSCHOOKYNEW-UHFFFAOYSA-M
XLogP1.27
TPSA53.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carbonitrile chloride?
The IUPAC name of 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carbonitrile chloride (CID 15281295) is 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carbonitrile chloride.
What is the SMILES notation for 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carbonitrile chloride?
The canonical SMILES for 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carbonitrile chloride is N#CC12CC(c3ccoc3)(c3ccoc3)C(c3ccccc31)c1cccc[n+]12.[Cl-].
What is the InChIKey of 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carbonitrile chloride?
The InChIKey is FOHLSCHOOKYNEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H17N2O2.ClH/c25-16-23-15-24(17-8-11-27-13-17,18-9-12-28-14-18)22(19-5-1-2-6-20(19)23)21-7-3-4-10-26(21)23;/h1-14,22H,15H2;1H/q+1;/p-1.
What are the key properties of 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carbonitrile chloride?
16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carbonitrile chloride has a molecular weight of 400.87 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16-bis(furan-3-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-1-carbonitrile chloride is sourced from PubChem (CID 15281295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).