6,7-diisocyano-15,17-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene

C20H4F6N6 — CID 58084913

IUPAC6,7-diisocyano-15,17-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene
SMILES[C-]#[N+]c1nc2nc3c(nc2nc1[N+]#[C-])-c1ccc(C(F)(F)F)c2c(C(F)(F)F)ccc-3c12
InChIInChI=1S/C20H4F6N6/c1-27-15-16(28-2)32-18-17(31-15)29-13-7-3-5-9(19(21,22)23)12-10(20(24,25)26)6-4-8(11(7)12)14(13)30-18/h3-6H
InChIKeyNJEGTKQPPIYITG-UHFFFAOYSA-N
MW442.28 g/mol
LogP6.36
Rot. Bonds

About 6,7-diisocyano-15,17-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene

6,7-diisocyano-15,17-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene (PubChem CID 58084913) has the molecular formula C20H4F6N6 and a molecular weight of 442.28 g/mol. Its IUPAC name is 6,7-diisocyano-15,17-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene.

Molecular Properties

Compound Name6,7-diisocyano-15,17-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene
PubChem CID58084913
Molecular FormulaC20H4F6N6
Molecular Weight442.28 g/mol
Exact Mass442.04
IUPAC Name6,7-diisocyano-15,17-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene
SMILES[C-]#[N+]c1nc2nc3c(nc2nc1[N+]#[C-])-c1ccc(C(F)(F)F)c2c(C(F)(F)F)ccc-3c12
InChIInChI=1S/C20H4F6N6/c1-27-15-16(28-2)32-18-17(31-15)29-13-7-3-5-9(19(21,22)23)12-10(20(24,25)26)6-4-8(11(7)12)14(13)30-18/h3-6H
InChIKeyNJEGTKQPPIYITG-UHFFFAOYSA-N
XLogP6.36
TPSA60.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.28
LogP ≤ 56.36
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-15,17-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,7-diisocyano-15,17-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene?
The IUPAC name of 6,7-diisocyano-15,17-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene (CID 58084913) is 6,7-diisocyano-15,17-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene.
What is the SMILES notation for 6,7-diisocyano-15,17-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene?
The canonical SMILES for 6,7-diisocyano-15,17-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene is [C-]#[N+]c1nc2nc3c(nc2nc1[N+]#[C-])-c1ccc(C(F)(F)F)c2c(C(F)(F)F)ccc-3c12.
What is the InChIKey of 6,7-diisocyano-15,17-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene?
The InChIKey is NJEGTKQPPIYITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H4F6N6/c1-27-15-16(28-2)32-18-17(31-15)29-13-7-3-5-9(19(21,22)23)12-10(20(24,25)26)6-4-8(11(7)12)14(13)30-18/h3-6H.
What are the key properties of 6,7-diisocyano-15,17-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene?
6,7-diisocyano-15,17-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene has a molecular weight of 442.28 g/mol, XLogP of 6.36, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diisocyano-15,17-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaene is sourced from PubChem (CID 58084913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).