2-[14-(dicyanomethylidene)-7-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]propanedinitrile

C39H14F8N6 — CID 139501581

IUPAC2-[14-(dicyanomethylidene)-7-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(-c3cc(F)cc(C(F)(F)F)c3)ccc2-c2nc3c(nc21)C(=C(C#N)C#N)c1cc(-c2cc(CF)cc(C(F)(F)F)c2)ccc1-3
InChIInChI=1S/C39H14F8N6/c40-13-18-5-21(7-25(6-18)38(42,43)44)19-1-3-28-30(10-19)32(23(14-48)15-49)36-34(28)52-35-29-4-2-20(22-8-26(39(45,46)47)12-27(41)9-22)11-31(29)33(37(35)53-36)24(16-50)17-51/h1-12H,13H2
InChIKeyCDSSLWXVUGXVOF-UHFFFAOYSA-N
MW718.57 g/mol
LogP10.12
Rot. Bonds3

About 2-[14-(dicyanomethylidene)-7-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]propanedinitrile

2-[14-(dicyanomethylidene)-7-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]propanedinitrile (PubChem CID 139501581) has the molecular formula C39H14F8N6 and a molecular weight of 718.57 g/mol. Its IUPAC name is 2-[14-(dicyanomethylidene)-7-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[14-(dicyanomethylidene)-7-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]propanedinitrile
PubChem CID139501581
Molecular FormulaC39H14F8N6
Molecular Weight718.57 g/mol
Exact Mass718.12
IUPAC Name2-[14-(dicyanomethylidene)-7-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(-c3cc(F)cc(C(F)(F)F)c3)ccc2-c2nc3c(nc21)C(=C(C#N)C#N)c1cc(-c2cc(CF)cc(C(F)(F)F)c2)ccc1-3
InChIInChI=1S/C39H14F8N6/c40-13-18-5-21(7-25(6-18)38(42,43)44)19-1-3-28-30(10-19)32(23(14-48)15-49)36-34(28)52-35-29-4-2-20(22-8-26(39(45,46)47)12-27(41)9-22)11-31(29)33(37(35)53-36)24(16-50)17-51/h1-12H,13H2
InChIKeyCDSSLWXVUGXVOF-UHFFFAOYSA-N
XLogP10.12
TPSA120.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.57
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[14-(dicyanomethylidene)-7-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]propanedinitrile?
The IUPAC name of 2-[14-(dicyanomethylidene)-7-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]propanedinitrile (CID 139501581) is 2-[14-(dicyanomethylidene)-7-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]propanedinitrile.
What is the SMILES notation for 2-[14-(dicyanomethylidene)-7-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]propanedinitrile?
The canonical SMILES for 2-[14-(dicyanomethylidene)-7-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]propanedinitrile is N#CC(C#N)=C1c2cc(-c3cc(F)cc(C(F)(F)F)c3)ccc2-c2nc3c(nc21)C(=C(C#N)C#N)c1cc(-c2cc(CF)cc(C(F)(F)F)c2)ccc1-3.
What is the InChIKey of 2-[14-(dicyanomethylidene)-7-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]propanedinitrile?
The InChIKey is CDSSLWXVUGXVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H14F8N6/c40-13-18-5-21(7-25(6-18)38(42,43)44)19-1-3-28-30(10-19)32(23(14-48)15-49)36-34(28)52-35-29-4-2-20(22-8-26(39(45,46)47)12-27(41)9-22)11-31(29)33(37(35)53-36)24(16-50)17-51/h1-12H,13H2.
What are the key properties of 2-[14-(dicyanomethylidene)-7-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]propanedinitrile?
2-[14-(dicyanomethylidene)-7-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]propanedinitrile has a molecular weight of 718.57 g/mol, XLogP of 10.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[14-(dicyanomethylidene)-7-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-17-[3-fluoro-5-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-10-ylidene]propanedinitrile is sourced from PubChem (CID 139501581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).