3-dodecyl-5-[4-dodecyl-5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]-2-[5-[5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene

C60H72F10S4 — CID 88987866

About 3-dodecyl-5-[4-dodecyl-5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]-2-[5-[5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene

3-dodecyl-5-[4-dodecyl-5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]-2-[5-[5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene (PubChem CID 88987866) has the molecular formula C60H72F10S4 and a molecular weight of 1111.48 g/mol. Its IUPAC name is 3-dodecyl-5-[4-dodecyl-5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]-2-[5-[5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene.

Molecular Properties

• Compound Name: 3-dodecyl-5-[4-dodecyl-5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]-2-[5-[5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
• PubChem CID: 88987866
• Molecular Formula: C60H72F10S4
• Molecular Weight: 1111.48 g/mol
• Exact Mass: 1110.44
• IUPAC Name: 3-dodecyl-5-[4-dodecyl-5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]-2-[5-[5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
• SMILES: CCCCCCCCCCCCc1cc(-c2cc(CCCCCCCCCCCC)c(C(C)(CC)c3c(F)c(F)c(F)c(F)c3F)s2)sc1-c1ccc(-c2ccc(C(C)(CC)c3c(F)c(F)c(F)c(F)c3F)s2)s1
• InChI: InChI=1S/C60H72F10S4/c1-7-11-13-15-17-19-21-23-25-27-29-37-35-42(73-57(37)41-32-31-39(71-41)40-33-34-44(72-40)59(5,9-3)45-47(61)51(65)55(69)52(66)48(45)62)43-36-38(30-28-26-24-22-20-18-16-14-12-8-2)58(74-43)60(6,10-4)46-49(63)53(67)56(70)54(68)50(46)64/h31-36H,7-30H2,1-6H3
• InChIKey: PQZOMLZMYVHJPR-UHFFFAOYSA-N
• XLogP: 22.68
• TPSA: 0.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 31
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.48
LogP ≤ 5	22.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-5-[4-dodecyl-5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]-2-[5-[5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene?

The IUPAC name of 3-dodecyl-5-[4-dodecyl-5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]-2-[5-[5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene (CID 88987866) is 3-dodecyl-5-[4-dodecyl-5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]-2-[5-[5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene.

What is the SMILES notation for 3-dodecyl-5-[4-dodecyl-5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]-2-[5-[5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene?

The canonical SMILES for 3-dodecyl-5-[4-dodecyl-5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]-2-[5-[5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene is CCCCCCCCCCCCc1cc(-c2cc(CCCCCCCCCCCC)c(C(C)(CC)c3c(F)c(F)c(F)c(F)c3F)s2)sc1-c1ccc(-c2ccc(C(C)(CC)c3c(F)c(F)c(F)c(F)c3F)s2)s1.

What is the InChIKey of 3-dodecyl-5-[4-dodecyl-5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]-2-[5-[5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene?

The InChIKey is PQZOMLZMYVHJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72F10S4/c1-7-11-13-15-17-19-21-23-25-27-29-37-35-42(73-57(37)41-32-31-39(71-41)40-33-34-44(72-40)59(5,9-3)45-47(61)51(65)55(69)52(66)48(45)62)43-36-38(30-28-26-24-22-20-18-16-14-12-8-2)58(74-43)60(6,10-4)46-49(63)53(67)56(70)54(68)50(46)64/h31-36H,7-30H2,1-6H3.

What are the key properties of 3-dodecyl-5-[4-dodecyl-5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]-2-[5-[5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene?

3-dodecyl-5-[4-dodecyl-5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]-2-[5-[5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene has a molecular weight of 1111.48 g/mol, XLogP of 22.68, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-dodecyl-5-[4-dodecyl-5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]-2-[5-[5-[2-(2,3,4,5,6-pentafluorophenyl)butan-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene is sourced from PubChem (CID 88987866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).