10,11-diisocyano-16,17-bis(trifluoromethyl)-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene-4,5-dicarbonitrile

C20H2F6N8 — CID 59650556

About 10,11-diisocyano-16,17-bis(trifluoromethyl)-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene-4,5-dicarbonitrile

10,11-diisocyano-16,17-bis(trifluoromethyl)-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene-4,5-dicarbonitrile (PubChem CID 59650556) has the molecular formula C20H2F6N8 and a molecular weight of 468.28 g/mol. Its IUPAC name is 10,11-diisocyano-16,17-bis(trifluoromethyl)-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene-4,5-dicarbonitrile.

Molecular Properties

• Compound Name: 10,11-diisocyano-16,17-bis(trifluoromethyl)-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene-4,5-dicarbonitrile
• PubChem CID: 59650556
• Molecular Formula: C20H2F6N8
• Molecular Weight: 468.28 g/mol
• Exact Mass: 468.03
• IUPAC Name: 10,11-diisocyano-16,17-bis(trifluoromethyl)-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene-4,5-dicarbonitrile
• SMILES: [C-]#[N+]c1nc2c3cc(C(F)(F)F)c(C(F)(F)F)cc3c3nc(C#N)c(C#N)nc3c2nc1[N+]#[C-]
• InChI: InChI=1S/C20H2F6N8/c1-29-17-18(30-2)34-16-14(33-17)8-4-10(20(24,25)26)9(19(21,22)23)3-7(8)13-15(16)32-12(6-28)11(5-27)31-13/h3-4H
• InChIKey: ZYZKGEVDORALNO-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 107.86 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.28
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,11-diisocyano-16,17-bis(trifluoromethyl)-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene-4,5-dicarbonitrile?

The IUPAC name of 10,11-diisocyano-16,17-bis(trifluoromethyl)-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene-4,5-dicarbonitrile (CID 59650556) is 10,11-diisocyano-16,17-bis(trifluoromethyl)-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene-4,5-dicarbonitrile.

What is the SMILES notation for 10,11-diisocyano-16,17-bis(trifluoromethyl)-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene-4,5-dicarbonitrile?

The canonical SMILES for 10,11-diisocyano-16,17-bis(trifluoromethyl)-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene-4,5-dicarbonitrile is [C-]#[N+]c1nc2c3cc(C(F)(F)F)c(C(F)(F)F)cc3c3nc(C#N)c(C#N)nc3c2nc1[N+]#[C-].

What is the InChIKey of 10,11-diisocyano-16,17-bis(trifluoromethyl)-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene-4,5-dicarbonitrile?

The InChIKey is ZYZKGEVDORALNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H2F6N8/c1-29-17-18(30-2)34-16-14(33-17)8-4-10(20(24,25)26)9(19(21,22)23)3-7(8)13-15(16)32-12(6-28)11(5-27)31-13/h3-4H.

What are the key properties of 10,11-diisocyano-16,17-bis(trifluoromethyl)-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene-4,5-dicarbonitrile?

10,11-diisocyano-16,17-bis(trifluoromethyl)-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene-4,5-dicarbonitrile has a molecular weight of 468.28 g/mol, XLogP of 5.61, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10,11-diisocyano-16,17-bis(trifluoromethyl)-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene-4,5-dicarbonitrile is sourced from PubChem (CID 59650556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).