2-[3-cyano-4-[(E)-2-[11-[4-(dimethylamino)phenyl]-7,14-diphenyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C47H29F3N6OS2 — CID 171455013

About 2-[3-cyano-4-[(E)-2-[11-[4-(dimethylamino)phenyl]-7,14-diphenyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[11-[4-(dimethylamino)phenyl]-7,14-diphenyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 171455013) has the molecular formula C47H29F3N6OS2 and a molecular weight of 814.92 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[11-[4-(dimethylamino)phenyl]-7,14-diphenyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[(E)-2-[11-[4-(dimethylamino)phenyl]-7,14-diphenyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• PubChem CID: 171455013
• Molecular Formula: C47H29F3N6OS2
• Molecular Weight: 814.92 g/mol
• Exact Mass: 814.18
• IUPAC Name: 2-[3-cyano-4-[(E)-2-[11-[4-(dimethylamino)phenyl]-7,14-diphenyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• SMILES: CN(C)c1ccc(-c2cc3c(s2)c2c(c4sc(/C=C/C5=C(C#N)C(=C(C#N)C#N)OC5(c5ccccc5)C(F)(F)F)cc4n2-c2ccccc2)n3-c2ccccc2)cc1
• InChI: InChI=1S/C47H29F3N6OS2/c1-54(2)32-20-18-29(19-21-32)40-25-39-45(59-40)42-41(56(39)34-16-10-5-11-17-34)44-38(55(42)33-14-8-4-9-15-33)24-35(58-44)22-23-37-36(28-53)43(30(26-51)27-52)57-46(37,47(48,49)50)31-12-6-3-7-13-31/h3-25H,1-2H3/b23-22+
• InChIKey: IARMBVZIKCYBQA-GHVJWSGMSA-N
• XLogP: 12.21
• TPSA: 93.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.92
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E)-2-[11-[4-(dimethylamino)phenyl]-7,14-diphenyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The IUPAC name of 2-[3-cyano-4-[(E)-2-[11-[4-(dimethylamino)phenyl]-7,14-diphenyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 171455013) is 2-[3-cyano-4-[(E)-2-[11-[4-(dimethylamino)phenyl]-7,14-diphenyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[11-[4-(dimethylamino)phenyl]-7,14-diphenyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-cyano-4-[(E)-2-[11-[4-(dimethylamino)phenyl]-7,14-diphenyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CN(C)c1ccc(-c2cc3c(s2)c2c(c4sc(/C=C/C5=C(C#N)C(=C(C#N)C#N)OC5(c5ccccc5)C(F)(F)F)cc4n2-c2ccccc2)n3-c2ccccc2)cc1.

What is the InChIKey of 2-[3-cyano-4-[(E)-2-[11-[4-(dimethylamino)phenyl]-7,14-diphenyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The InChIKey is IARMBVZIKCYBQA-GHVJWSGMSA-N. The full InChI is InChI=1S/C47H29F3N6OS2/c1-54(2)32-20-18-29(19-21-32)40-25-39-45(59-40)42-41(56(39)34-16-10-5-11-17-34)44-38(55(42)33-14-8-4-9-15-33)24-35(58-44)22-23-37-36(28-53)43(30(26-51)27-52)57-46(37,47(48,49)50)31-12-6-3-7-13-31/h3-25H,1-2H3/b23-22+.

What are the key properties of 2-[3-cyano-4-[(E)-2-[11-[4-(dimethylamino)phenyl]-7,14-diphenyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

2-[3-cyano-4-[(E)-2-[11-[4-(dimethylamino)phenyl]-7,14-diphenyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 814.92 g/mol, XLogP of 12.21, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-[(E)-2-[11-[4-(dimethylamino)phenyl]-7,14-diphenyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 171455013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).