13-[2-(4,5-dicyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaen-12-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 89054891

IUPAC13-[2-(4,5-dicyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaen-12-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
SMILESN#Cc1nc2nc3n(c2nc1C#N)C(=O)c1cc(C(c2ccc4c(c2)-c2nc5nc(C#N)c(C#N)nc5n2C4=O)(C(F)(F)F)C(F)(F)F)ccc1-3
InChIInChI=1S/C31H6F6N12O2/c32-30(33,34)29(31(35,36)37,11-2-4-14-15(5-11)24-47-22-26(49(24)27(14)50)45-20(10-41)18(8-39)43-22)12-1-3-13-16(6-12)28(51)48-23(13)46-21-25(48)44-19(9-40)17(7-38)42-21/h1-6H
InChIKeyVEVXFJHPJZCPNG-UHFFFAOYSA-N
MW692.46 g/mol
LogP4.20
Rot. Bonds2

About 13-[2-(4,5-dicyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaen-12-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

13-[2-(4,5-dicyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaen-12-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 89054891) has the molecular formula C31H6F6N12O2 and a molecular weight of 692.46 g/mol. Its IUPAC name is 13-[2-(4,5-dicyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaen-12-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 Name13-[2-(4,5-dicyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaen-12-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 CID89054891
Molecular FormulaC31H6F6N12O2
Molecular Weight692.46 g/mol
Exact Mass692.06
IUPAC Name13-[2-(4,5-dicyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaen-12-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
SMILESN#Cc1nc2nc3n(c2nc1C#N)C(=O)c1cc(C(c2ccc4c(c2)-c2nc5nc(C#N)c(C#N)nc5n2C4=O)(C(F)(F)F)C(F)(F)F)ccc1-3
InChIInChI=1S/C31H6F6N12O2/c32-30(33,34)29(31(35,36)37,11-2-4-14-15(5-11)24-47-22-26(49(24)27(14)50)45-20(10-41)18(8-39)43-22)12-1-3-13-16(6-12)28(51)48-23(13)46-21-25(48)44-19(9-40)17(7-38)42-21/h1-6H
InChIKeyVEVXFJHPJZCPNG-UHFFFAOYSA-N
XLogP4.20
TPSA216.50 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 13-[2-(4,5-dicyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaen-12-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 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 13-[2-(4,5-dicyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaen-12-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 13-[2-(4,5-dicyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaen-12-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 89054891) is 13-[2-(4,5-dicyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaen-12-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 13-[2-(4,5-dicyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaen-12-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 13-[2-(4,5-dicyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaen-12-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 N#Cc1nc2nc3n(c2nc1C#N)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 13-[2-(4,5-dicyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaen-12-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 VEVXFJHPJZCPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H6F6N12O2/c32-30(33,34)29(31(35,36)37,11-2-4-14-15(5-11)24-47-22-26(49(24)27(14)50)45-20(10-41)18(8-39)43-22)12-1-3-13-16(6-12)28(51)48-23(13)46-21-25(48)44-19(9-40)17(7-38)42-21/h1-6H.
What are the key properties of 13-[2-(4,5-dicyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaen-12-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?
13-[2-(4,5-dicyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaen-12-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 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-(4,5-dicyano-16-oxo-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10(15),11,13-heptaen-12-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 89054891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).