2-[26-(dicyanomethylidene)-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile

C34H6F12N8 — CID 90382247

IUPAC2-[26-(dicyanomethylidene)-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(C(F)(F)F)cc(C(F)(F)F)c2-c2nc3cc4nc5c(nc4cc3nc21)-c1c(cc(C(F)(F)F)cc1C(F)(F)F)C5=C(C#N)C#N
InChIInChI=1S/C34H6F12N8/c35-31(36,37)13-1-15-23(11(7-47)8-48)27-29(25(15)17(3-13)33(41,42)43)53-21-6-20-22(5-19(21)51-27)54-30-26-16(24(28(30)52-20)12(9-49)10-50)2-14(32(38,39)40)4-18(26)34(44,45)46/h1-6H
InChIKeyZAUSMEMNSITBAX-UHFFFAOYSA-N
MW754.45 g/mol
LogP9.31
Rot. Bonds

About 2-[26-(dicyanomethylidene)-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile

2-[26-(dicyanomethylidene)-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile (PubChem CID 90382247) has the molecular formula C34H6F12N8 and a molecular weight of 754.45 g/mol. Its IUPAC name is 2-[26-(dicyanomethylidene)-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[26-(dicyanomethylidene)-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile
PubChem CID90382247
Molecular FormulaC34H6F12N8
Molecular Weight754.45 g/mol
Exact Mass754.05
IUPAC Name2-[26-(dicyanomethylidene)-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(C(F)(F)F)cc(C(F)(F)F)c2-c2nc3cc4nc5c(nc4cc3nc21)-c1c(cc(C(F)(F)F)cc1C(F)(F)F)C5=C(C#N)C#N
InChIInChI=1S/C34H6F12N8/c35-31(36,37)13-1-15-23(11(7-47)8-48)27-29(25(15)17(3-13)33(41,42)43)53-21-6-20-22(5-19(21)51-27)54-30-26-16(24(28(30)52-20)12(9-49)10-50)2-14(32(38,39)40)4-18(26)34(44,45)46/h1-6H
InChIKeyZAUSMEMNSITBAX-UHFFFAOYSA-N
XLogP9.31
TPSA146.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.45
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[26-(dicyanomethylidene)-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile 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 2-[26-(dicyanomethylidene)-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile?
The IUPAC name of 2-[26-(dicyanomethylidene)-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile (CID 90382247) is 2-[26-(dicyanomethylidene)-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile.
What is the SMILES notation for 2-[26-(dicyanomethylidene)-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile?
The canonical SMILES for 2-[26-(dicyanomethylidene)-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile is N#CC(C#N)=C1c2cc(C(F)(F)F)cc(C(F)(F)F)c2-c2nc3cc4nc5c(nc4cc3nc21)-c1c(cc(C(F)(F)F)cc1C(F)(F)F)C5=C(C#N)C#N.
What is the InChIKey of 2-[26-(dicyanomethylidene)-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile?
The InChIKey is ZAUSMEMNSITBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H6F12N8/c35-31(36,37)13-1-15-23(11(7-47)8-48)27-29(25(15)17(3-13)33(41,42)43)53-21-6-20-22(5-19(21)51-27)54-30-26-16(24(28(30)52-20)12(9-49)10-50)2-14(32(38,39)40)4-18(26)34(44,45)46/h1-6H.
What are the key properties of 2-[26-(dicyanomethylidene)-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile?
2-[26-(dicyanomethylidene)-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile has a molecular weight of 754.45 g/mol, XLogP of 9.31, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[26-(dicyanomethylidene)-7,9,21,23-tetrakis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]propanedinitrile is sourced from PubChem (CID 90382247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).