2-[4-[(E)-2-[10-[4-[bis(2-hydroxyethyl)amino]phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C42H38F3N5O3S2 — CID 171455090

About 2-[4-[(E)-2-[10-[4-[bis(2-hydroxyethyl)amino]phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[4-[(E)-2-[10-[4-[bis(2-hydroxyethyl)amino]phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 171455090) has the molecular formula C42H38F3N5O3S2 and a molecular weight of 781.93 g/mol. Its IUPAC name is 2-[4-[(E)-2-[10-[4-[bis(2-hydroxyethyl)amino]phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[10-[4-[bis(2-hydroxyethyl)amino]phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• PubChem CID: 171455090
• Molecular Formula: C42H38F3N5O3S2
• Molecular Weight: 781.93 g/mol
• Exact Mass: 781.24
• IUPAC Name: 2-[4-[(E)-2-[10-[4-[bis(2-hydroxyethyl)amino]phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• SMILES: CCCCCCc1ccc(-n2c3cc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(C)C(F)(F)F)sc3c3sc(-c4ccc(N(CCO)CCO)cc4)cc32)cc1
• InChI: InChI=1S/C42H38F3N5O3S2/c1-3-4-5-6-7-27-8-12-31(13-9-27)50-35-22-32(16-17-34-33(26-48)38(29(24-46)25-47)53-41(34,2)42(43,44)45)54-39(35)40-36(50)23-37(55-40)28-10-14-30(15-11-28)49(18-20-51)19-21-52/h8-17,22-23,51-52H,3-7,18-21H2,1-2H3/b17-16+
• InChIKey: DIXLLQXNZOTFGQ-WUKNDPDISA-N
• XLogP: 9.97
• TPSA: 129.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.93
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[10-[4-[bis(2-hydroxyethyl)amino]phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The IUPAC name of 2-[4-[(E)-2-[10-[4-[bis(2-hydroxyethyl)amino]phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 171455090) is 2-[4-[(E)-2-[10-[4-[bis(2-hydroxyethyl)amino]phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[4-[(E)-2-[10-[4-[bis(2-hydroxyethyl)amino]phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[4-[(E)-2-[10-[4-[bis(2-hydroxyethyl)amino]phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCCCc1ccc(-n2c3cc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(C)C(F)(F)F)sc3c3sc(-c4ccc(N(CCO)CCO)cc4)cc32)cc1.

What is the InChIKey of 2-[4-[(E)-2-[10-[4-[bis(2-hydroxyethyl)amino]phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The InChIKey is DIXLLQXNZOTFGQ-WUKNDPDISA-N. The full InChI is InChI=1S/C42H38F3N5O3S2/c1-3-4-5-6-7-27-8-12-31(13-9-27)50-35-22-32(16-17-34-33(26-48)38(29(24-46)25-47)53-41(34,2)42(43,44)45)54-39(35)40-36(50)23-37(55-40)28-10-14-30(15-11-28)49(18-20-51)19-21-52/h8-17,22-23,51-52H,3-7,18-21H2,1-2H3/b17-16+.

What are the key properties of 2-[4-[(E)-2-[10-[4-[bis(2-hydroxyethyl)amino]phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

2-[4-[(E)-2-[10-[4-[bis(2-hydroxyethyl)amino]phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 781.93 g/mol, XLogP of 9.97, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[10-[4-[bis(2-hydroxyethyl)amino]phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 171455090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).