2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]ethylphosphonic acid

C20H25O3PS3 — CID 101466632

IUPAC2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]ethylphosphonic acid
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(CCP(=O)(O)O)s3)s2)s1
InChIInChI=1S/C20H25O3PS3/c1-2-3-4-5-6-15-7-9-17(25-15)19-11-12-20(27-19)18-10-8-16(26-18)13-14-24(21,22)23/h7-12H,2-6,13-14H2,1H3,(H2,21,22,23)
InChIKeyZMACHCDECUGKRQ-UHFFFAOYSA-N
MW440.59 g/mol
LogP7.05
Rot. Bonds10

About 2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]ethylphosphonic acid

2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]ethylphosphonic acid (PubChem CID 101466632) has the molecular formula C20H25O3PS3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]ethylphosphonic acid
PubChem CID101466632
Molecular FormulaC20H25O3PS3
Molecular Weight440.59 g/mol
Exact Mass440.07
IUPAC Name2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]ethylphosphonic acid
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(CCP(=O)(O)O)s3)s2)s1
InChIInChI=1S/C20H25O3PS3/c1-2-3-4-5-6-15-7-9-17(25-15)19-11-12-20(27-19)18-10-8-16(26-18)13-14-24(21,22)23/h7-12H,2-6,13-14H2,1H3,(H2,21,22,23)
InChIKeyZMACHCDECUGKRQ-UHFFFAOYSA-N
XLogP7.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5,5''-Bis(trimethylstannyl)-2,2':5',2''-terthiophene
CID 71353375
2,2':5',2''-Terthiophene, 5,5''-dihexyl-
CID 631386
2,2':5',2''-Terthiophene, 5,5''-dimethyl-
CID 181247
[2.2.2](2,5)Thiophenophane
CID 12374542
2,5-Bis(5-vinyl-2-thienyl)thiophene
CID 89368378
5-Hexyl-2,2':5',2''-terthiophene
CID 621585
2-(Diethoxyphosphorylmethyl)-5-thiophen-2-ylthiophene
CID 57553072
2,5-Bis(5-ethylthiophen-2-yl)thiophene
CID 100960943
2-[5-(5-Bromothiophen-2-yl)thiophen-2-yl]-5-(4-diethoxyphosphorylbutyl)thiophene
CID 135079642
2-Pentyl-5-[5-(5-pentylthiophen-2-yl)selenophen-2-yl]thiophene
CID 178342639
2-(2-Thienyl)-5-[5-(hex-1-enyl)-2-thienyl]thiophene
CID 5378289
3,4-Dideuterio-2,5-bis(5-methylthiophen-2-yl)thiophene
CID 10636339

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]ethylphosphonic acid?
The IUPAC name of 2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]ethylphosphonic acid (CID 101466632) is 2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]ethylphosphonic acid?
The canonical SMILES for 2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]ethylphosphonic acid is CCCCCCc1ccc(-c2ccc(-c3ccc(CCP(=O)(O)O)s3)s2)s1.
What is the InChIKey of 2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]ethylphosphonic acid?
The InChIKey is ZMACHCDECUGKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25O3PS3/c1-2-3-4-5-6-15-7-9-17(25-15)19-11-12-20(27-19)18-10-8-16(26-18)13-14-24(21,22)23/h7-12H,2-6,13-14H2,1H3,(H2,21,22,23).
What are the key properties of 2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]ethylphosphonic acid?
2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]ethylphosphonic acid has a molecular weight of 440.59 g/mol, XLogP of 7.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]ethylphosphonic acid is sourced from PubChem (CID 101466632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).