(Z)-3-[5-[4-[4-[2-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile

C65H54F17N3O3S4 — CID 144600389

About (Z)-3-[5-[4-[4-[2-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile

(Z)-3-[5-[4-[4-[2-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile (PubChem CID 144600389) has the molecular formula C65H54F17N3O3S4 and a molecular weight of 1376.40 g/mol. Its IUPAC name is (Z)-3-[5-[4-[4-[2-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[5-[4-[4-[2-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile
• PubChem CID: 144600389
• Molecular Formula: C65H54F17N3O3S4
• Molecular Weight: 1376.40 g/mol
• Exact Mass: 1375.28
• IUPAC Name: (Z)-3-[5-[4-[4-[2-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile
• SMILES: CCCCCCOc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(OCCCCCC)c1-c1ccc(N(c2ccc(-c3cc4sc(/C=C(/C)C#N)cc4s3)cc2)c2ccc(-c3cc4sc(/C=C(/C)C#N)cc4s3)cc2)cc1
• InChI: InChI=1S/C65H54F17N3O3S4/c1-5-7-9-11-25-86-49-29-46(88-37-58(66,67)59(68,69)60(70,71)61(72,73)62(74,75)63(76,77)64(78,79)65(80,81)82)30-50(87-26-12-10-8-6-2)57(49)42-17-23-45(24-18-42)85(43-19-13-40(14-20-43)51-33-55-53(91-51)31-47(89-55)27-38(3)35-83)44-21-15-41(16-22-44)52-34-56-54(92-52)32-48(90-56)28-39(4)36-84/h13-24,27-34H,5-12,25-26,37H2,1-4H3/b38-27-,39-28-
• InChIKey: SRPPQTKFBWPDDW-WPSAEERJSA-N
• XLogP: 23.87
• TPSA: 78.51 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1376.40
LogP ≤ 5	23.87
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[4-[4-[2-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile?

The IUPAC name of (Z)-3-[5-[4-[4-[2-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile (CID 144600389) is (Z)-3-[5-[4-[4-[2-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile.

What is the SMILES notation for (Z)-3-[5-[4-[4-[2-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile?

The canonical SMILES for (Z)-3-[5-[4-[4-[2-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile is CCCCCCOc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(OCCCCCC)c1-c1ccc(N(c2ccc(-c3cc4sc(/C=C(/C)C#N)cc4s3)cc2)c2ccc(-c3cc4sc(/C=C(/C)C#N)cc4s3)cc2)cc1.

What is the InChIKey of (Z)-3-[5-[4-[4-[2-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile?

The InChIKey is SRPPQTKFBWPDDW-WPSAEERJSA-N. The full InChI is InChI=1S/C65H54F17N3O3S4/c1-5-7-9-11-25-86-49-29-46(88-37-58(66,67)59(68,69)60(70,71)61(72,73)62(74,75)63(76,77)64(78,79)65(80,81)82)30-50(87-26-12-10-8-6-2)57(49)42-17-23-45(24-18-42)85(43-19-13-40(14-20-43)51-33-55-53(91-51)31-47(89-55)27-38(3)35-83)44-21-15-41(16-22-44)52-34-56-54(92-52)32-48(90-56)28-39(4)36-84/h13-24,27-34H,5-12,25-26,37H2,1-4H3/b38-27-,39-28-.

What are the key properties of (Z)-3-[5-[4-[4-[2-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile?

(Z)-3-[5-[4-[4-[2-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile has a molecular weight of 1376.40 g/mol, XLogP of 23.87, 29 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-[4-[4-[2-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]-N-[4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dihexoxyphenyl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 144600389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).