2-[3-cyano-4-[(Z)-2-[19-[2-[4-(diethylamino)phenyl]ethenyl]-4,17,21,34-tetraoxatricyclo[16.16.0.03,20]tetratriaconta-1(18),2,19-trien-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C59H71F3N4O5 — CID 177400030

About 2-[3-cyano-4-[(Z)-2-[19-[2-[4-(diethylamino)phenyl]ethenyl]-4,17,21,34-tetraoxatricyclo[16.16.0.03,20]tetratriaconta-1(18),2,19-trien-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-4-[(Z)-2-[19-[2-[4-(diethylamino)phenyl]ethenyl]-4,17,21,34-tetraoxatricyclo[16.16.0.03,20]tetratriaconta-1(18),2,19-trien-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 177400030) has the molecular formula C59H71F3N4O5 and a molecular weight of 973.23 g/mol. Its IUPAC name is 2-[3-cyano-4-[(Z)-2-[19-[2-[4-(diethylamino)phenyl]ethenyl]-4,17,21,34-tetraoxatricyclo[16.16.0.03,20]tetratriaconta-1(18),2,19-trien-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[(Z)-2-[19-[2-[4-(diethylamino)phenyl]ethenyl]-4,17,21,34-tetraoxatricyclo[16.16.0.03,20]tetratriaconta-1(18),2,19-trien-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• PubChem CID: 177400030
• Molecular Formula: C59H71F3N4O5
• Molecular Weight: 973.23 g/mol
• Exact Mass: 972.54
• IUPAC Name: 2-[3-cyano-4-[(Z)-2-[19-[2-[4-(diethylamino)phenyl]ethenyl]-4,17,21,34-tetraoxatricyclo[16.16.0.03,20]tetratriaconta-1(18),2,19-trien-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• SMILES: CCN(CC)c1ccc(C=Cc2c3c4c(/C=C/C5=C(C#N)C(=C(C#N)C#N)OC5(c5ccccc5)C(F)(F)F)c(c2OCCCCCCCCCCCCO4)OCCCCCCCCCCCCO3)cc1
• InChI: InChI=1S/C59H71F3N4O5/c1-3-66(4-2)48-33-30-45(31-34-48)32-35-49-54-56-50(36-37-52-51(44-65)53(46(42-63)43-64)71-58(52,59(60,61)62)47-28-22-21-23-29-47)57(69-40-26-19-15-11-7-5-9-13-17-24-38-67-54)55(49)68-39-25-18-14-10-6-8-12-16-20-27-41-70-56/h21-23,28-37H,3-20,24-27,38-41H2,1-2H3/b35-32?,37-36+
• InChIKey: HCCVANXGUXSXPS-XXLZDGBNSA-N
• XLogP: 15.67
• TPSA: 120.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.23
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(Z)-2-[19-[2-[4-(diethylamino)phenyl]ethenyl]-4,17,21,34-tetraoxatricyclo[16.16.0.03,20]tetratriaconta-1(18),2,19-trien-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The IUPAC name of 2-[3-cyano-4-[(Z)-2-[19-[2-[4-(diethylamino)phenyl]ethenyl]-4,17,21,34-tetraoxatricyclo[16.16.0.03,20]tetratriaconta-1(18),2,19-trien-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 177400030) is 2-[3-cyano-4-[(Z)-2-[19-[2-[4-(diethylamino)phenyl]ethenyl]-4,17,21,34-tetraoxatricyclo[16.16.0.03,20]tetratriaconta-1(18),2,19-trien-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-cyano-4-[(Z)-2-[19-[2-[4-(diethylamino)phenyl]ethenyl]-4,17,21,34-tetraoxatricyclo[16.16.0.03,20]tetratriaconta-1(18),2,19-trien-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-cyano-4-[(Z)-2-[19-[2-[4-(diethylamino)phenyl]ethenyl]-4,17,21,34-tetraoxatricyclo[16.16.0.03,20]tetratriaconta-1(18),2,19-trien-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCN(CC)c1ccc(C=Cc2c3c4c(/C=C/C5=C(C#N)C(=C(C#N)C#N)OC5(c5ccccc5)C(F)(F)F)c(c2OCCCCCCCCCCCCO4)OCCCCCCCCCCCCO3)cc1.

What is the InChIKey of 2-[3-cyano-4-[(Z)-2-[19-[2-[4-(diethylamino)phenyl]ethenyl]-4,17,21,34-tetraoxatricyclo[16.16.0.03,20]tetratriaconta-1(18),2,19-trien-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The InChIKey is HCCVANXGUXSXPS-XXLZDGBNSA-N. The full InChI is InChI=1S/C59H71F3N4O5/c1-3-66(4-2)48-33-30-45(31-34-48)32-35-49-54-56-50(36-37-52-51(44-65)53(46(42-63)43-64)71-58(52,59(60,61)62)47-28-22-21-23-29-47)57(69-40-26-19-15-11-7-5-9-13-17-24-38-67-54)55(49)68-39-25-18-14-10-6-8-12-16-20-27-41-70-56/h21-23,28-37H,3-20,24-27,38-41H2,1-2H3/b35-32?,37-36+.

What are the key properties of 2-[3-cyano-4-[(Z)-2-[19-[2-[4-(diethylamino)phenyl]ethenyl]-4,17,21,34-tetraoxatricyclo[16.16.0.03,20]tetratriaconta-1(18),2,19-trien-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

2-[3-cyano-4-[(Z)-2-[19-[2-[4-(diethylamino)phenyl]ethenyl]-4,17,21,34-tetraoxatricyclo[16.16.0.03,20]tetratriaconta-1(18),2,19-trien-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 973.23 g/mol, XLogP of 15.67, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-[(Z)-2-[19-[2-[4-(diethylamino)phenyl]ethenyl]-4,17,21,34-tetraoxatricyclo[16.16.0.03,20]tetratriaconta-1(18),2,19-trien-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 177400030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).