14-fluoro-13,16-dimethylhexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene

C28H19F — CID 130209550

IUPAC14-fluoro-13,16-dimethylhexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene
SMILESCc1cc(F)c(C)c2c3cc4ccccc4cc3c3cc4ccccc4cc3c12
InChIInChI=1S/C28H19F/c1-16-11-26(29)17(2)28-25-15-21-10-6-4-8-19(21)13-23(25)22-12-18-7-3-5-9-20(18)14-24(22)27(16)28/h3-15H,1-2H3
InChIKeyQTAZUVTZJCFCNR-UHFFFAOYSA-N
MW374.46 g/mol
LogP8.21
Rot. Bonds

About 14-fluoro-13,16-dimethylhexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene

14-fluoro-13,16-dimethylhexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene (PubChem CID 130209550) has the molecular formula C28H19F and a molecular weight of 374.46 g/mol. Its IUPAC name is 14-fluoro-13,16-dimethylhexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene.

Molecular Properties

Compound Name14-fluoro-13,16-dimethylhexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene
PubChem CID130209550
Molecular FormulaC28H19F
Molecular Weight374.46 g/mol
Exact Mass374.15
IUPAC Name14-fluoro-13,16-dimethylhexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene
SMILESCc1cc(F)c(C)c2c3cc4ccccc4cc3c3cc4ccccc4cc3c12
InChIInChI=1S/C28H19F/c1-16-11-26(29)17(2)28-25-15-21-10-6-4-8-19(21)13-23(25)22-12-18-7-3-5-9-20(18)14-24(22)27(16)28/h3-15H,1-2H3
InChIKeyQTAZUVTZJCFCNR-UHFFFAOYSA-N
XLogP8.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.46
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-fluoro-13,16-dimethylhexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-fluoro-13,16-dimethylhexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene?
The IUPAC name of 14-fluoro-13,16-dimethylhexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene (CID 130209550) is 14-fluoro-13,16-dimethylhexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene.
What is the SMILES notation for 14-fluoro-13,16-dimethylhexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene?
The canonical SMILES for 14-fluoro-13,16-dimethylhexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene is Cc1cc(F)c(C)c2c3cc4ccccc4cc3c3cc4ccccc4cc3c12.
What is the InChIKey of 14-fluoro-13,16-dimethylhexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene?
The InChIKey is QTAZUVTZJCFCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F/c1-16-11-26(29)17(2)28-25-15-21-10-6-4-8-19(21)13-23(25)22-12-18-7-3-5-9-20(18)14-24(22)27(16)28/h3-15H,1-2H3.
What are the key properties of 14-fluoro-13,16-dimethylhexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene?
14-fluoro-13,16-dimethylhexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene has a molecular weight of 374.46 g/mol, XLogP of 8.21, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 14-fluoro-13,16-dimethylhexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene is sourced from PubChem (CID 130209550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).