6,7-diisocyano-15-(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(20),13,15,17-decaene

C19H5F3N6 — CID 58084911

IUPAC6,7-diisocyano-15-(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(20),13,15,17-decaene
SMILES[C-]#[N+]c1nc2nc3c(nc2nc1[N+]#[C-])-c1ccc(C(F)(F)F)c2cccc-3c12
InChIInChI=1S/C19H5F3N6/c1-23-15-16(24-2)28-18-17(27-15)25-13-9-5-3-4-8-11(19(20,21)22)7-6-10(12(8)9)14(13)26-18/h3-7H
InChIKeyUYHAYJGLBKDKRJ-UHFFFAOYSA-N
MW374.29 g/mol
LogP5.34
Rot. Bonds

About 6,7-diisocyano-15-(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(20),13,15,17-decaene

6,7-diisocyano-15-(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(20),13,15,17-decaene (PubChem CID 58084911) has the molecular formula C19H5F3N6 and a molecular weight of 374.29 g/mol. Its IUPAC name is 6,7-diisocyano-15-(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(20),13,15,17-decaene.

Molecular Properties

Compound Name6,7-diisocyano-15-(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(20),13,15,17-decaene
PubChem CID58084911
Molecular FormulaC19H5F3N6
Molecular Weight374.29 g/mol
Exact Mass374.05
IUPAC Name6,7-diisocyano-15-(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(20),13,15,17-decaene
SMILES[C-]#[N+]c1nc2nc3c(nc2nc1[N+]#[C-])-c1ccc(C(F)(F)F)c2cccc-3c12
InChIInChI=1S/C19H5F3N6/c1-23-15-16(24-2)28-18-17(27-15)25-13-9-5-3-4-8-11(19(20,21)22)7-6-10(12(8)9)14(13)26-18/h3-7H
InChIKeyUYHAYJGLBKDKRJ-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-15-(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(20),13,15,17-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-diisocyano-15-(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(20),13,15,17-decaene?
The IUPAC name of 6,7-diisocyano-15-(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(20),13,15,17-decaene (CID 58084911) is 6,7-diisocyano-15-(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(20),13,15,17-decaene.
What is the SMILES notation for 6,7-diisocyano-15-(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(20),13,15,17-decaene?
The canonical SMILES for 6,7-diisocyano-15-(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(20),13,15,17-decaene is [C-]#[N+]c1nc2nc3c(nc2nc1[N+]#[C-])-c1ccc(C(F)(F)F)c2cccc-3c12.
What is the InChIKey of 6,7-diisocyano-15-(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(20),13,15,17-decaene?
The InChIKey is UYHAYJGLBKDKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H5F3N6/c1-23-15-16(24-2)28-18-17(27-15)25-13-9-5-3-4-8-11(19(20,21)22)7-6-10(12(8)9)14(13)26-18/h3-7H.
What are the key properties of 6,7-diisocyano-15-(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(20),13,15,17-decaene?
6,7-diisocyano-15-(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(20),13,15,17-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-15-(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(20),13,15,17-decaene is sourced from PubChem (CID 58084911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).