12-[2-(4,5-diisocyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-13-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile

C31H6F6N12O2 — CID 59413352

About 12-[2-(4,5-diisocyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-13-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile

12-[2-(4,5-diisocyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-13-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile (PubChem CID 59413352) has the molecular formula C31H6F6N12O2 and a molecular weight of 692.46 g/mol. Its IUPAC name is 12-[2-(4,5-diisocyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-13-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile.

Molecular Properties

• Compound Name: 12-[2-(4,5-diisocyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-13-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile
• PubChem CID: 59413352
• Molecular Formula: C31H6F6N12O2
• Molecular Weight: 692.46 g/mol
• Exact Mass: 692.06
• IUPAC Name: 12-[2-(4,5-diisocyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-13-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile
• SMILES: [C-]#[N+]c1nc2nc3n(c2nc1[N+]#[C-])C(=O)c1cc(C(c2ccc4c(c2)-c2nc5nc(C#N)c(C#N)nc5n2C4=O)(C(F)(F)F)C(F)(F)F)ccc1-3
• InChI: InChI=1S/C31H6F6N12O2/c1-40-19-20(41-2)45-26-22(44-19)47-23-13-5-3-12(8-16(13)28(51)48(23)26)29(30(32,33)34,31(35,36)37)11-4-6-14-15(7-11)24-46-21-25(49(24)27(14)50)43-18(10-39)17(9-38)42-21/h3-8H
• InChIKey: FDXJPKMVLLDGBL-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 177.64 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.46
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[2-(4,5-diisocyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-13-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile?

The IUPAC name of 12-[2-(4,5-diisocyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-13-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile (CID 59413352) is 12-[2-(4,5-diisocyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-13-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile.

What is the SMILES notation for 12-[2-(4,5-diisocyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-13-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile?

The canonical SMILES for 12-[2-(4,5-diisocyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-13-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile is [C-]#[N+]c1nc2nc3n(c2nc1[N+]#[C-])C(=O)c1cc(C(c2ccc4c(c2)-c2nc5nc(C#N)c(C#N)nc5n2C4=O)(C(F)(F)F)C(F)(F)F)ccc1-3.

What is the InChIKey of 12-[2-(4,5-diisocyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-13-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile?

The InChIKey is FDXJPKMVLLDGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H6F6N12O2/c1-40-19-20(41-2)45-26-22(44-19)47-23-13-5-3-12(8-16(13)28(51)48(23)26)29(30(32,33)34,31(35,36)37)11-4-6-14-15(7-11)24-46-21-25(49(24)27(14)50)43-18(10-39)17(9-38)42-21/h3-8H.

What are the key properties of 12-[2-(4,5-diisocyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-13-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile?

12-[2-(4,5-diisocyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-13-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile has a molecular weight of 692.46 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-(4,5-diisocyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-13-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaene-4,5-dicarbonitrile is sourced from PubChem (CID 59413352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).