6-(trifluoromethyl)-4-azoniahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene

C23H13F3N+ — CID 21040473

IUPAC6-(trifluoromethyl)-4-azoniahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
SMILESFC(F)(F)c1ccc2[n+](c1)Cc1c-2cc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C23H13F3N/c24-23(25,26)16-7-9-20-18-10-15-5-4-13-2-1-3-14-6-8-17(22(15)21(13)14)19(18)12-27(20)11-16/h1-11H,12H2/q+1
InChIKeyAIQNKJWUMHDECX-UHFFFAOYSA-N
MW360.36 g/mol
LogP5.92
Rot. Bonds

About 6-(trifluoromethyl)-4-azoniahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene

6-(trifluoromethyl)-4-azoniahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene (PubChem CID 21040473) has the molecular formula C23H13F3N+ and a molecular weight of 360.36 g/mol. Its IUPAC name is 6-(trifluoromethyl)-4-azoniahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name6-(trifluoromethyl)-4-azoniahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
PubChem CID21040473
Molecular FormulaC23H13F3N+
Molecular Weight360.36 g/mol
Exact Mass360.10
IUPAC Name6-(trifluoromethyl)-4-azoniahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
SMILESFC(F)(F)c1ccc2[n+](c1)Cc1c-2cc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C23H13F3N/c24-23(25,26)16-7-9-20-18-10-15-5-4-13-2-1-3-14-6-8-17(22(15)21(13)14)19(18)12-27(20)11-16/h1-11H,12H2/q+1
InChIKeyAIQNKJWUMHDECX-UHFFFAOYSA-N
XLogP5.92
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.36
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-(trifluoromethyl)-4-azoniahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-4-azoniahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?
The IUPAC name of 6-(trifluoromethyl)-4-azoniahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene (CID 21040473) is 6-(trifluoromethyl)-4-azoniahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 6-(trifluoromethyl)-4-azoniahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?
The canonical SMILES for 6-(trifluoromethyl)-4-azoniahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene is FC(F)(F)c1ccc2[n+](c1)Cc1c-2cc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 6-(trifluoromethyl)-4-azoniahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?
The InChIKey is AIQNKJWUMHDECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F3N/c24-23(25,26)16-7-9-20-18-10-15-5-4-13-2-1-3-14-6-8-17(22(15)21(13)14)19(18)12-27(20)11-16/h1-11H,12H2/q+1.
What are the key properties of 6-(trifluoromethyl)-4-azoniahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?
6-(trifluoromethyl)-4-azoniahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene has a molecular weight of 360.36 g/mol, XLogP of 5.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-4-azoniahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 21040473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).