16-fluoro-3,10,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene

C26H19FNO+ — CID 168732145

IUPAC16-fluoro-3,10,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
SMILESCc1c2c(c(C)c3ccccc13)-c1c3c(cc4c(F)cccc4c3cc[n+]1C)O2
InChIInChI=1S/C26H19FNO/c1-14-16-7-4-5-8-17(16)15(2)26-23(14)25-24-19(11-12-28(25)3)18-9-6-10-21(27)20(18)13-22(24)29-26/h4-13H,1-3H3/q+1
InChIKeyCDJOMOVQFHXXET-UHFFFAOYSA-N
MW380.44 g/mol
LogP6.50
Rot. Bonds

About 16-fluoro-3,10,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene

16-fluoro-3,10,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene (PubChem CID 168732145) has the molecular formula C26H19FNO+ and a molecular weight of 380.44 g/mol. Its IUPAC name is 16-fluoro-3,10,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene.

Molecular Properties

Compound Name16-fluoro-3,10,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
PubChem CID168732145
Molecular FormulaC26H19FNO+
Molecular Weight380.44 g/mol
Exact Mass380.14
IUPAC Name16-fluoro-3,10,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
SMILESCc1c2c(c(C)c3ccccc13)-c1c3c(cc4c(F)cccc4c3cc[n+]1C)O2
InChIInChI=1S/C26H19FNO/c1-14-16-7-4-5-8-17(16)15(2)26-23(14)25-24-19(11-12-28(25)3)18-9-6-10-21(27)20(18)13-22(24)29-26/h4-13H,1-3H3/q+1
InChIKeyCDJOMOVQFHXXET-UHFFFAOYSA-N
XLogP6.50
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 16-fluoro-3,10,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-fluoro-3,10,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?
The IUPAC name of 16-fluoro-3,10,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene (CID 168732145) is 16-fluoro-3,10,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene.
What is the SMILES notation for 16-fluoro-3,10,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?
The canonical SMILES for 16-fluoro-3,10,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene is Cc1c2c(c(C)c3ccccc13)-c1c3c(cc4c(F)cccc4c3cc[n+]1C)O2.
What is the InChIKey of 16-fluoro-3,10,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?
The InChIKey is CDJOMOVQFHXXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FNO/c1-14-16-7-4-5-8-17(16)15(2)26-23(14)25-24-19(11-12-28(25)3)18-9-6-10-21(27)20(18)13-22(24)29-26/h4-13H,1-3H3/q+1.
What are the key properties of 16-fluoro-3,10,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?
16-fluoro-3,10,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene has a molecular weight of 380.44 g/mol, XLogP of 6.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-fluoro-3,10,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene is sourced from PubChem (CID 168732145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).