6,7-diisocyano-13-(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

C19H5F3N6 — CID 58084846

IUPAC6,7-diisocyano-13-(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(nc2nc1[N+]#[C-])-c1c(C(F)(F)F)ccc2cccc-3c12
InChIInChI=1S/C19H5F3N6/c1-23-15-16(24-2)28-18-17(27-15)25-13-9-5-3-4-8-6-7-10(19(20,21)22)12(11(8)9)14(13)26-18/h3-7H
InChIKeyIXUVQAJJUBVCOK-UHFFFAOYSA-N
MW374.29 g/mol
LogP5.34
Rot. Bonds

About 6,7-diisocyano-13-(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

6,7-diisocyano-13-(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 58084846) has the molecular formula C19H5F3N6 and a molecular weight of 374.29 g/mol. Its IUPAC name is 6,7-diisocyano-13-(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 Name6,7-diisocyano-13-(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 CID58084846
Molecular FormulaC19H5F3N6
Molecular Weight374.29 g/mol
Exact Mass374.05
IUPAC Name6,7-diisocyano-13-(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(nc2nc1[N+]#[C-])-c1c(C(F)(F)F)ccc2cccc-3c12
InChIInChI=1S/C19H5F3N6/c1-23-15-16(24-2)28-18-17(27-15)25-13-9-5-3-4-8-6-7-10(19(20,21)22)12(11(8)9)14(13)26-18/h3-7H
InChIKeyIXUVQAJJUBVCOK-UHFFFAOYSA-N
XLogP5.34
TPSA60.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.29
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,7-diisocyano-13-(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 6,7-diisocyano-13-(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 6,7-diisocyano-13-(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 58084846) is 6,7-diisocyano-13-(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 6,7-diisocyano-13-(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 6,7-diisocyano-13-(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(nc2nc1[N+]#[C-])-c1c(C(F)(F)F)ccc2cccc-3c12.
What is the InChIKey of 6,7-diisocyano-13-(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 IXUVQAJJUBVCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H5F3N6/c1-23-15-16(24-2)28-18-17(27-15)25-13-9-5-3-4-8-6-7-10(19(20,21)22)12(11(8)9)14(13)26-18/h3-7H.
What are the key properties of 6,7-diisocyano-13-(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?
6,7-diisocyano-13-(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 374.29 g/mol, XLogP of 5.34, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diisocyano-13-(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 58084846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).