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]-5,5-dimethylfuran-2-ylidene]propanedinitrile

C42H30N6OS2 — CID 171455022

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]-5,5-dimethylfuran-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]-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 171455022) has the molecular formula C42H30N6OS2 and a molecular weight of 698.88 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]-5,5-dimethylfuran-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]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• PubChem CID: 171455022
• Molecular Formula: C42H30N6OS2
• Molecular Weight: 698.88 g/mol
• Exact Mass: 698.19
• 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]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• SMILES: CN(C)c1ccc(-c2cc3c(s2)c2c(c4sc(/C=C/C5=C(C#N)C(=C(C#N)C#N)OC5(C)C)cc4n2-c2ccccc2)n3-c2ccccc2)cc1
• InChI: InChI=1S/C42H30N6OS2/c1-42(2)33(32(25-45)39(49-42)27(23-43)24-44)20-19-31-21-34-40(50-31)37-38(47(34)29-11-7-5-8-12-29)41-35(48(37)30-13-9-6-10-14-30)22-36(51-41)26-15-17-28(18-16-26)46(3)4/h5-22H,1-4H3/b20-19+
• InChIKey: DAVTXMZLZWOGQW-FMQUCBEESA-N
• XLogP: 10.53
• TPSA: 93.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.88
LogP ≤ 5	10.53
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]-5,5-dimethylfuran-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]-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 171455022) 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]-5,5-dimethylfuran-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]-5,5-dimethylfuran-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]-5,5-dimethylfuran-2-ylidene]propanedinitrile is CN(C)c1ccc(-c2cc3c(s2)c2c(c4sc(/C=C/C5=C(C#N)C(=C(C#N)C#N)OC5(C)C)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]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The InChIKey is DAVTXMZLZWOGQW-FMQUCBEESA-N. The full InChI is InChI=1S/C42H30N6OS2/c1-42(2)33(32(25-45)39(49-42)27(23-43)24-44)20-19-31-21-34-40(50-31)37-38(47(34)29-11-7-5-8-12-29)41-35(48(37)30-13-9-6-10-14-30)22-36(51-41)26-15-17-28(18-16-26)46(3)4/h5-22H,1-4H3/b20-19+.

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]-5,5-dimethylfuran-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]-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 698.88 g/mol, XLogP of 10.53, 6 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]-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 171455022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).