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

C47H26F17N3OS4 — CID 144600394

About (Z)-3-[5-[4-[4-[2-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile (PubChem CID 144600394) has the molecular formula C47H26F17N3OS4 and a molecular weight of 1099.98 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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile
• PubChem CID: 144600394
• Molecular Formula: C47H26F17N3OS4
• Molecular Weight: 1099.98 g/mol
• Exact Mass: 1099.07
• IUPAC Name: (Z)-3-[5-[4-[4-[2-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile
• SMILES: C/C(C#N)=C/c1cc2sc(-c3ccc(N(c4ccc(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)cc4)c4ccc(-c5cc6sc(/C=C(/C)C#N)cc6s5)cc4)cc3)cc2s1
• InChI: InChI=1S/C47H26F17N3OS4/c1-24(21-65)15-32-17-36-38(69-32)19-34(71-36)26-3-7-28(8-4-26)67(29-9-5-27(6-10-29)35-20-39-37(72-35)18-33(70-39)16-25(2)22-66)30-11-13-31(14-12-30)68-23-40(48,49)41(50,51)42(52,53)43(54,55)44(56,57)45(58,59)46(60,61)47(62,63)64/h3-20H,23H2,1-2H3/b24-15-,25-16-
• InChIKey: ZEHSRXAWRQHKJS-URXAUHHJSA-N
• XLogP: 18.28
• TPSA: 60.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.98
LogP ≤ 5	18.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile (CID 144600394) is (Z)-3-[5-[4-[4-[2-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile is C/C(C#N)=C/c1cc2sc(-c3ccc(N(c4ccc(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)cc4)c4ccc(-c5cc6sc(/C=C(/C)C#N)cc6s5)cc4)cc3)cc2s1.

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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile?

The InChIKey is ZEHSRXAWRQHKJS-URXAUHHJSA-N. The full InChI is InChI=1S/C47H26F17N3OS4/c1-24(21-65)15-32-17-36-38(69-32)19-34(71-36)26-3-7-28(8-4-26)67(29-9-5-27(6-10-29)35-20-39-37(72-35)18-33(70-39)16-25(2)22-66)30-11-13-31(14-12-30)68-23-40(48,49)41(50,51)42(52,53)43(54,55)44(56,57)45(58,59)46(60,61)47(62,63)64/h3-20H,23H2,1-2H3/b24-15-,25-16-.

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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile has a molecular weight of 1099.98 g/mol, XLogP of 18.28, 16 rotatable bonds, 0 hydrogen bond donors, and 8 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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 144600394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).