5-fluoro-18-nitrohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene

C26H14FNO2 — CID 102487100

IUPAC5-fluoro-18-nitrohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene
SMILESO=[N+]([O-])c1ccc2c(c1)c1ccccc1c1c3ccc(F)cc3c3ccccc3c21
InChIInChI=1S/C26H14FNO2/c27-15-9-11-21-23(13-15)17-5-1-3-7-19(17)26-22-12-10-16(28(29)30)14-24(22)18-6-2-4-8-20(18)25(21)26/h1-14H
InChIKeyUGPXQVBQKCOVMB-UHFFFAOYSA-N
MW391.40 g/mol
LogP7.50
Rot. Bonds1

About 5-fluoro-18-nitrohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene

5-fluoro-18-nitrohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene (PubChem CID 102487100) has the molecular formula C26H14FNO2 and a molecular weight of 391.40 g/mol. Its IUPAC name is 5-fluoro-18-nitrohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene.

Molecular Properties

Compound Name5-fluoro-18-nitrohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene
PubChem CID102487100
Molecular FormulaC26H14FNO2
Molecular Weight391.40 g/mol
Exact Mass391.10
IUPAC Name5-fluoro-18-nitrohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene
SMILESO=[N+]([O-])c1ccc2c(c1)c1ccccc1c1c3ccc(F)cc3c3ccccc3c21
InChIInChI=1S/C26H14FNO2/c27-15-9-11-21-23(13-15)17-5-1-3-7-19(17)26-22-12-10-16(28(29)30)14-24(22)18-6-2-4-8-20(18)25(21)26/h1-14H
InChIKeyUGPXQVBQKCOVMB-UHFFFAOYSA-N
XLogP7.50
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.40
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-fluoro-18-nitrohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-18-nitrohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene?
The IUPAC name of 5-fluoro-18-nitrohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene (CID 102487100) is 5-fluoro-18-nitrohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene.
What is the SMILES notation for 5-fluoro-18-nitrohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene?
The canonical SMILES for 5-fluoro-18-nitrohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene is O=[N+]([O-])c1ccc2c(c1)c1ccccc1c1c3ccc(F)cc3c3ccccc3c21.
What is the InChIKey of 5-fluoro-18-nitrohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene?
The InChIKey is UGPXQVBQKCOVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14FNO2/c27-15-9-11-21-23(13-15)17-5-1-3-7-19(17)26-22-12-10-16(28(29)30)14-24(22)18-6-2-4-8-20(18)25(21)26/h1-14H.
What are the key properties of 5-fluoro-18-nitrohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene?
5-fluoro-18-nitrohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene has a molecular weight of 391.40 g/mol, XLogP of 7.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-18-nitrohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene is sourced from PubChem (CID 102487100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).