6-isocyano-7-(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene

C18H6F3N5 — CID 58084901

IUPAC6-isocyano-7-(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene
SMILES[C-]#[N+]c1nc2nc3c(nc2nc1C(F)(F)F)-c1cccc2cccc-3c12
InChIInChI=1S/C18H6F3N5/c1-22-15-14(18(19,20)21)25-16-17(26-15)24-13-10-7-3-5-8-4-2-6-9(11(8)10)12(13)23-16/h2-7H
InChIKeyRVSJGDIGGAUPJX-UHFFFAOYSA-N
MW349.28 g/mol
LogP4.79
Rot. Bonds

About 6-isocyano-7-(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene

6-isocyano-7-(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene (PubChem CID 58084901) has the molecular formula C18H6F3N5 and a molecular weight of 349.28 g/mol. Its IUPAC name is 6-isocyano-7-(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene.

Molecular Properties

Compound Name6-isocyano-7-(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene
PubChem CID58084901
Molecular FormulaC18H6F3N5
Molecular Weight349.28 g/mol
Exact Mass349.06
IUPAC Name6-isocyano-7-(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene
SMILES[C-]#[N+]c1nc2nc3c(nc2nc1C(F)(F)F)-c1cccc2cccc-3c12
InChIInChI=1S/C18H6F3N5/c1-22-15-14(18(19,20)21)25-16-17(26-15)24-13-10-7-3-5-8-4-2-6-9(11(8)10)12(13)23-16/h2-7H
InChIKeyRVSJGDIGGAUPJX-UHFFFAOYSA-N
XLogP4.79
TPSA55.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-isocyano-7-(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-isocyano-7-(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene?
The IUPAC name of 6-isocyano-7-(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene (CID 58084901) is 6-isocyano-7-(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene.
What is the SMILES notation for 6-isocyano-7-(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene?
The canonical SMILES for 6-isocyano-7-(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene is [C-]#[N+]c1nc2nc3c(nc2nc1C(F)(F)F)-c1cccc2cccc-3c12.
What is the InChIKey of 6-isocyano-7-(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene?
The InChIKey is RVSJGDIGGAUPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F3N5/c1-22-15-14(18(19,20)21)25-16-17(26-15)24-13-10-7-3-5-8-4-2-6-9(11(8)10)12(13)23-16/h2-7H.
What are the key properties of 6-isocyano-7-(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene?
6-isocyano-7-(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene has a molecular weight of 349.28 g/mol, XLogP of 4.79, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-7-(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene is sourced from PubChem (CID 58084901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).