[4-hexyl-5-[5-(3-hexyl-5-phosphonothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phosphonic acid

C24H34O6P2S3 — CID 101498844

IUPAC[4-hexyl-5-[5-(3-hexyl-5-phosphonothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phosphonic acid
SMILESCCCCCCc1cc(P(=O)(O)O)sc1-c1ccc(-c2sc(P(=O)(O)O)cc2CCCCCC)s1
InChIInChI=1S/C24H34O6P2S3/c1-3-5-7-9-11-17-15-21(31(25,26)27)34-23(17)19-13-14-20(33-19)24-18(12-10-8-6-4-2)16-22(35-24)32(28,29)30/h13-16H,3-12H2,1-2H3,(H2,25,26,27)(H2,28,29,30)
InChIKeyUQQIEOBPDLOBSW-UHFFFAOYSA-N
MW576.68 g/mol
LogP7.06
Rot. Bonds14

About [4-hexyl-5-[5-(3-hexyl-5-phosphonothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phosphonic acid

[4-hexyl-5-[5-(3-hexyl-5-phosphonothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phosphonic acid (PubChem CID 101498844) has the molecular formula C24H34O6P2S3 and a molecular weight of 576.68 g/mol. Its IUPAC name is [4-hexyl-5-[5-(3-hexyl-5-phosphonothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phosphonic acid.

Molecular Properties

Compound Name[4-hexyl-5-[5-(3-hexyl-5-phosphonothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phosphonic acid
PubChem CID101498844
Molecular FormulaC24H34O6P2S3
Molecular Weight576.68 g/mol
Exact Mass576.10
IUPAC Name[4-hexyl-5-[5-(3-hexyl-5-phosphonothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phosphonic acid
SMILESCCCCCCc1cc(P(=O)(O)O)sc1-c1ccc(-c2sc(P(=O)(O)O)cc2CCCCCC)s1
InChIInChI=1S/C24H34O6P2S3/c1-3-5-7-9-11-17-15-21(31(25,26)27)34-23(17)19-13-14-20(33-19)24-18(12-10-8-6-4-2)16-22(35-24)32(28,29)30/h13-16H,3-12H2,1-2H3,(H2,25,26,27)(H2,28,29,30)
InChIKeyUQQIEOBPDLOBSW-UHFFFAOYSA-N
XLogP7.06
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 57.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 23522605
[4-hexyl-5-[5-(3-hexyl-5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
CID 170898127
5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene
CID 58084268
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
3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 101128225
[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phosphonic acid
CID 59428860
2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene
CID 102588392
3,12,25,34-tetraoctyl-45,46,47,48,49,50,51,52,53,54-decathiaundecacyclo[40.2.1.12,5.16,9.110,13.114,17.120,23.124,27.128,31.132,35.136,39]tetrapentaconta-1(44),2,4,6,8,10,12,14,16,20,22,24,26,28,30,32,34,36,38,42-icosaene
CID 101094736
3-octadecyl-5-[3-octadecyl-5-[5-[4-octadecyl-5-[4-octadecyl-5-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 100961610
2,5-bis(3-hexylthiophen-2-yl)thiophene
CID 14916420
2-(3-hexylthiophen-2-yl)-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 71381559
3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]propyl]-2-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 11513597

Frequently Asked Questions

What is the IUPAC name of [4-hexyl-5-[5-(3-hexyl-5-phosphonothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phosphonic acid?
The IUPAC name of [4-hexyl-5-[5-(3-hexyl-5-phosphonothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phosphonic acid (CID 101498844) is [4-hexyl-5-[5-(3-hexyl-5-phosphonothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phosphonic acid.
What is the SMILES notation for [4-hexyl-5-[5-(3-hexyl-5-phosphonothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phosphonic acid?
The canonical SMILES for [4-hexyl-5-[5-(3-hexyl-5-phosphonothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phosphonic acid is CCCCCCc1cc(P(=O)(O)O)sc1-c1ccc(-c2sc(P(=O)(O)O)cc2CCCCCC)s1.
What is the InChIKey of [4-hexyl-5-[5-(3-hexyl-5-phosphonothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phosphonic acid?
The InChIKey is UQQIEOBPDLOBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O6P2S3/c1-3-5-7-9-11-17-15-21(31(25,26)27)34-23(17)19-13-14-20(33-19)24-18(12-10-8-6-4-2)16-22(35-24)32(28,29)30/h13-16H,3-12H2,1-2H3,(H2,25,26,27)(H2,28,29,30).
What are the key properties of [4-hexyl-5-[5-(3-hexyl-5-phosphonothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phosphonic acid?
[4-hexyl-5-[5-(3-hexyl-5-phosphonothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phosphonic acid has a molecular weight of 576.68 g/mol, XLogP of 7.06, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hexyl-5-[5-(3-hexyl-5-phosphonothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phosphonic acid is sourced from PubChem (CID 101498844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).