1,4-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butane-1,4-dione

C82H102O2S10 — CID 135005985

IUPAC1,4-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butane-1,4-dione
SMILESCCCCCCCCCCC(CCCCCCCC)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C(=O)CCC(=O)c6ccc(-c7ccc(-c8ccc(-c9ccc(-c%10ccc(C(CCCCCCCC)CCCCCCCCCC)s%10)s9)s8)s7)s6)s5)s4)s3)s2)s1
InChIInChI=1S/C82H102O2S10/c1-5-9-13-17-21-23-27-31-35-59(33-29-25-19-15-11-7-3)63-39-43-67(85-63)71-47-51-75(89-71)79-55-57-81(93-79)77-53-49-73(91-77)69-45-41-65(87-69)61(83)37-38-62(84)66-42-46-70(88-66)74-50-54-78(92-74)82-58-56-80(94-82)76-52-48-72(90-76)68-44-40-64(86-68)60(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h39-60H,5-38H2,1-4H3
InChIKeyNPDRXEUDHIFZLA-UHFFFAOYSA-N
MW1440.39 g/mol
LogP32.21
Rot. Bonds47

About 1,4-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butane-1,4-dione

1,4-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butane-1,4-dione (PubChem CID 135005985) has the molecular formula C82H102O2S10 and a molecular weight of 1440.39 g/mol. Its IUPAC name is 1,4-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butane-1,4-dione.

Molecular Properties

Compound Name1,4-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butane-1,4-dione
PubChem CID135005985
Molecular FormulaC82H102O2S10
Molecular Weight1440.39 g/mol
Exact Mass1438.51
IUPAC Name1,4-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butane-1,4-dione
SMILESCCCCCCCCCCC(CCCCCCCC)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C(=O)CCC(=O)c6ccc(-c7ccc(-c8ccc(-c9ccc(-c%10ccc(C(CCCCCCCC)CCCCCCCCCC)s%10)s9)s8)s7)s6)s5)s4)s3)s2)s1
InChIInChI=1S/C82H102O2S10/c1-5-9-13-17-21-23-27-31-35-59(33-29-25-19-15-11-7-3)63-39-43-67(85-63)71-47-51-75(89-71)79-55-57-81(93-79)77-53-49-73(91-77)69-45-41-65(87-69)61(83)37-38-62(84)66-42-46-70(88-66)74-50-54-78(92-74)82-58-56-80(94-82)76-52-48-72(90-76)68-44-40-64(86-68)60(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h39-60H,5-38H2,1-4H3
InChIKeyNPDRXEUDHIFZLA-UHFFFAOYSA-N
XLogP32.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds47
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001440.39
LogP ≤ 532.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1,4-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butane-1,4-dione with MolForge

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Related Compounds

2,5-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 135005984
2,5-bis[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 135005982
2-dodecan-3-yl-5-(5-dodecan-3-ylthiophen-2-yl)thiophene
CID 67534998
2,5-di(octan-3-yl)thiophene
CID 151127806
1-[5-[10'-(5-heptanoylthiophen-2-yl)spiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl]thiophen-2-yl]heptan-1-one
CID 101447322
1-(5-bromothiophen-2-yl)octan-1-one
CID 63492200
1-(5-ethylthiophen-2-yl)pentan-1-one
CID 43160903
2-butyl-5-(5-nonan-2-ylthiophen-2-yl)thiophene
CID 123248054
5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 100913776
2-tetradecan-7-ylthiophene
CID 137450901
2-bromo-1-(5-dodecylthiophen-2-yl)ethanone
CID 102077651
[5-[5-[5-[5-[5-[5-(3,4,5-trihexadecoxybenzoyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-(3,4,5-trihexadecoxyphenyl)methanone
CID 101419727

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butane-1,4-dione?
The IUPAC name of 1,4-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butane-1,4-dione (CID 135005985) is 1,4-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butane-1,4-dione.
What is the SMILES notation for 1,4-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butane-1,4-dione?
The canonical SMILES for 1,4-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butane-1,4-dione is CCCCCCCCCCC(CCCCCCCC)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C(=O)CCC(=O)c6ccc(-c7ccc(-c8ccc(-c9ccc(-c%10ccc(C(CCCCCCCC)CCCCCCCCCC)s%10)s9)s8)s7)s6)s5)s4)s3)s2)s1.
What is the InChIKey of 1,4-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butane-1,4-dione?
The InChIKey is NPDRXEUDHIFZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H102O2S10/c1-5-9-13-17-21-23-27-31-35-59(33-29-25-19-15-11-7-3)63-39-43-67(85-63)71-47-51-75(89-71)79-55-57-81(93-79)77-53-49-73(91-77)69-45-41-65(87-69)61(83)37-38-62(84)66-42-46-70(88-66)74-50-54-78(92-74)82-58-56-80(94-82)76-52-48-72(90-76)68-44-40-64(86-68)60(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h39-60H,5-38H2,1-4H3.
What are the key properties of 1,4-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butane-1,4-dione?
1,4-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butane-1,4-dione has a molecular weight of 1440.39 g/mol, XLogP of 32.21, 47 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]butane-1,4-dione is sourced from PubChem (CID 135005985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).