2-[14-(dicyanomethylidene)-17-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-6-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanedinitrile

C41H20F6N4 — CID 90382251

IUPAC2-[14-(dicyanomethylidene)-17-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-6-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanedinitrile
SMILESC=C(/C=C\C(=C/C)C(F)(F)F)c1ccc2c(c1)C(=C(C#N)C#N)c1ccc3c(c1-2)-c1ccc(-c2ccc(C(F)(F)F)cc2)cc1C3=C(C#N)C#N
InChIInChI=1S/C41H20F6N4/c1-3-28(40(42,43)44)9-4-22(2)24-7-12-30-34(16-24)36(26(18-48)19-49)32-14-15-33-37(27(20-50)21-51)35-17-25(8-13-31(35)39(33)38(30)32)23-5-10-29(11-6-23)41(45,46)47/h3-17H,2H2,1H3/b9-4-,28-3+
InChIKeyWKCQKBIAZNEMRW-KRTIOCMHSA-N
MW682.63 g/mol
LogP11.11
Rot. Bonds4

About 2-[14-(dicyanomethylidene)-17-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-6-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanedinitrile

2-[14-(dicyanomethylidene)-17-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-6-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanedinitrile (PubChem CID 90382251) has the molecular formula C41H20F6N4 and a molecular weight of 682.63 g/mol. Its IUPAC name is 2-[14-(dicyanomethylidene)-17-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-6-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanedinitrile.

Molecular Properties

Compound Name2-[14-(dicyanomethylidene)-17-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-6-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanedinitrile
PubChem CID90382251
Molecular FormulaC41H20F6N4
Molecular Weight682.63 g/mol
Exact Mass682.16
IUPAC Name2-[14-(dicyanomethylidene)-17-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-6-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanedinitrile
SMILESC=C(/C=C\C(=C/C)C(F)(F)F)c1ccc2c(c1)C(=C(C#N)C#N)c1ccc3c(c1-2)-c1ccc(-c2ccc(C(F)(F)F)cc2)cc1C3=C(C#N)C#N
InChIInChI=1S/C41H20F6N4/c1-3-28(40(42,43)44)9-4-22(2)24-7-12-30-34(16-24)36(26(18-48)19-49)32-14-15-33-37(27(20-50)21-51)35-17-25(8-13-31(35)39(33)38(30)32)23-5-10-29(11-6-23)41(45,46)47/h3-17H,2H2,1H3/b9-4-,28-3+
InChIKeyWKCQKBIAZNEMRW-KRTIOCMHSA-N
XLogP11.11
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.63
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[14-(dicyanomethylidene)-17-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-6-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanedinitrile?
The IUPAC name of 2-[14-(dicyanomethylidene)-17-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-6-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanedinitrile (CID 90382251) is 2-[14-(dicyanomethylidene)-17-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-6-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanedinitrile.
What is the SMILES notation for 2-[14-(dicyanomethylidene)-17-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-6-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanedinitrile?
The canonical SMILES for 2-[14-(dicyanomethylidene)-17-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-6-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanedinitrile is C=C(/C=C\C(=C/C)C(F)(F)F)c1ccc2c(c1)C(=C(C#N)C#N)c1ccc3c(c1-2)-c1ccc(-c2ccc(C(F)(F)F)cc2)cc1C3=C(C#N)C#N.
What is the InChIKey of 2-[14-(dicyanomethylidene)-17-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-6-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanedinitrile?
The InChIKey is WKCQKBIAZNEMRW-KRTIOCMHSA-N. The full InChI is InChI=1S/C41H20F6N4/c1-3-28(40(42,43)44)9-4-22(2)24-7-12-30-34(16-24)36(26(18-48)19-49)32-14-15-33-37(27(20-50)21-51)35-17-25(8-13-31(35)39(33)38(30)32)23-5-10-29(11-6-23)41(45,46)47/h3-17H,2H2,1H3/b9-4-,28-3+.
What are the key properties of 2-[14-(dicyanomethylidene)-17-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-6-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanedinitrile?
2-[14-(dicyanomethylidene)-17-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-6-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanedinitrile has a molecular weight of 682.63 g/mol, XLogP of 11.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[14-(dicyanomethylidene)-17-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-6-[4-(trifluoromethyl)phenyl]-9-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaenylidene]propanedinitrile is sourced from PubChem (CID 90382251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).