[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

C50H73O3PS5 — CID 59428860

IUPAC[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
SMILESCCCCCCc1ccsc1-c1cc(CCCCCC)c(-c2cc(CCCCCC)c(-c3cc(CCCCCC)c(-c4cc(CCCCCC)c(P(=O)(O)O)s4)s3)s2)s1
InChIInChI=1S/C50H73O3PS5/c1-6-11-16-21-26-37-31-32-55-46(37)42-33-38(27-22-17-12-7-2)47(56-42)43-34-39(28-23-18-13-8-3)48(57-43)44-35-40(29-24-19-14-9-4)49(58-44)45-36-41(30-25-20-15-10-5)50(59-45)54(51,52)53/h31-36H,6-30H2,1-5H3,(H2,51,52,53)
InChIKeyQHZQYERLGRLRKB-UHFFFAOYSA-N
MW913.44 g/mol
LogP18.08
Rot. Bonds30

About [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

[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 (PubChem CID 59428860) has the molecular formula C50H73O3PS5 and a molecular weight of 913.44 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID59428860
Molecular FormulaC50H73O3PS5
Molecular Weight913.44 g/mol
Exact Mass912.39
IUPAC Name[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
SMILESCCCCCCc1ccsc1-c1cc(CCCCCC)c(-c2cc(CCCCCC)c(-c3cc(CCCCCC)c(-c4cc(CCCCCC)c(P(=O)(O)O)s4)s3)s2)s1
InChIInChI=1S/C50H73O3PS5/c1-6-11-16-21-26-37-31-32-55-46(37)42-33-38(27-22-17-12-7-2)47(56-42)43-34-39(28-23-18-13-8-3)48(57-43)44-35-40(29-24-19-14-9-4)49(58-44)45-36-41(30-25-20-15-10-5)50(59-45)54(51,52)53/h31-36H,6-30H2,1-5H3,(H2,51,52,53)
InChIKeyQHZQYERLGRLRKB-UHFFFAOYSA-N
XLogP18.08
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.44
LogP ≤ 518.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 101041638
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
3-hexyl-2-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophene
CID 10818171
3-octyl-2-[4-octyl-5-[4-octyl-5-[4-octyl-5-[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene
CID 102479833
3-dodecyl-2-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(3-dodecylthiophen-2-yl)thiophene
CID 135005734
4-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]aniline
CID 142697064
5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-2-[5-[5-[5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophene
CID 58159360
ethyl 6-[2-[3-(6-ethoxy-6-oxohexyl)-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]hexanoate
CID 171591072
5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-2-[5-[5-[5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophene;hydrofluoride
CID 157282675
2,5-bis(3-hexylthiophen-2-yl)thiophene
CID 14916420
3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 59515123
2-(3-hexylthiophen-2-yl)-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 71381559

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCc1ccsc1-c1cc(CCCCCC)c(-c2cc(CCCCCC)c(-c3cc(CCCCCC)c(-c4cc(CCCCCC)c(P(=O)(O)O)s4)s3)s2)s1.
What is the InChIKey of [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?
The InChIKey is QHZQYERLGRLRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H73O3PS5/c1-6-11-16-21-26-37-31-32-55-46(37)42-33-38(27-22-17-12-7-2)47(56-42)43-34-39(28-23-18-13-8-3)48(57-43)44-35-40(29-24-19-14-9-4)49(58-44)45-36-41(30-25-20-15-10-5)50(59-45)54(51,52)53/h31-36H,6-30H2,1-5H3,(H2,51,52,53).
What are the key properties of [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?
[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 has a molecular weight of 913.44 g/mol, XLogP of 18.08, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 59428860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).