3-didecoxyphosphoryl-2,5-dinaphthalen-1-ylthiophene

C44H57O3PS — CID 59155835

IUPAC3-didecoxyphosphoryl-2,5-dinaphthalen-1-ylthiophene
SMILESCCCCCCCCCCOP(=O)(OCCCCCCCCCC)c1cc(-c2cccc3ccccc23)sc1-c1cccc2ccccc12
InChIInChI=1S/C44H57O3PS/c1-3-5-7-9-11-13-15-21-33-46-48(45,47-34-22-16-14-12-10-8-6-4-2)42-35-43(40-31-23-27-36-25-17-19-29-38(36)40)49-44(42)41-32-24-28-37-26-18-20-30-39(37)41/h17-20,23-32,35H,3-16,21-22,33-34H2,1-2H3
InChIKeyLZHNQQXANPSQQD-UHFFFAOYSA-N
MW696.98 g/mol
LogP14.52
Rot. Bonds23

About 3-didecoxyphosphoryl-2,5-dinaphthalen-1-ylthiophene

3-didecoxyphosphoryl-2,5-dinaphthalen-1-ylthiophene (PubChem CID 59155835) has the molecular formula C44H57O3PS and a molecular weight of 696.98 g/mol. Its IUPAC name is 3-didecoxyphosphoryl-2,5-dinaphthalen-1-ylthiophene.

Molecular Properties

Compound Name3-didecoxyphosphoryl-2,5-dinaphthalen-1-ylthiophene
PubChem CID59155835
Molecular FormulaC44H57O3PS
Molecular Weight696.98 g/mol
Exact Mass696.38
IUPAC Name3-didecoxyphosphoryl-2,5-dinaphthalen-1-ylthiophene
SMILESCCCCCCCCCCOP(=O)(OCCCCCCCCCC)c1cc(-c2cccc3ccccc23)sc1-c1cccc2ccccc12
InChIInChI=1S/C44H57O3PS/c1-3-5-7-9-11-13-15-21-33-46-48(45,47-34-22-16-14-12-10-8-6-4-2)42-35-43(40-31-23-27-36-25-17-19-29-38(36)40)49-44(42)41-32-24-28-37-26-18-20-30-39(37)41/h17-20,23-32,35H,3-16,21-22,33-34H2,1-2H3
InChIKeyLZHNQQXANPSQQD-UHFFFAOYSA-N
XLogP14.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.98
LogP ≤ 514.52
H-Bond Donors ≤ 50
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

di(tridecoxy)phosphorylbenzene
CID 87531060
2,5-bis(4-tert-butylphenyl)-3-dipropoxyphosphorylthiophene
CID 59155818
butoxy-(6-naphthalen-1-yl-2-oxo-1H-pyridin-3-yl)phosphinic acid
CID 54251998
2-(2-naphthalen-1-yloxyethoxy)ethyl octadecyl hydrogen phosphate
CID 122612460
1-dibutoxyphosphoryl-2-methylbenzene
CID 12828370
2-[2-(2-ethoxyethoxy)ethoxy]ethyl naphthalen-1-yloxy pentadecyl phosphate
CID 122611702
2-[2-[2-(2-naphthalen-1-yloxyethoxy)ethoxy]ethoxy]ethyl pentyl hydrogen phosphate
CID 122610959
9,10-dioctoxyanthracene
CID 21304201
[decoxy(phenyl)phosphoryl]benzene
CID 135066173
heptane;phenanthrene
CID 157482146
3-hexoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 140901514
[2-methylpropoxy(tridecoxy)phosphoryl]benzene
CID 91723456

Frequently Asked Questions

What is the IUPAC name of 3-didecoxyphosphoryl-2,5-dinaphthalen-1-ylthiophene?
The IUPAC name of 3-didecoxyphosphoryl-2,5-dinaphthalen-1-ylthiophene (CID 59155835) is 3-didecoxyphosphoryl-2,5-dinaphthalen-1-ylthiophene.
What is the SMILES notation for 3-didecoxyphosphoryl-2,5-dinaphthalen-1-ylthiophene?
The canonical SMILES for 3-didecoxyphosphoryl-2,5-dinaphthalen-1-ylthiophene is CCCCCCCCCCOP(=O)(OCCCCCCCCCC)c1cc(-c2cccc3ccccc23)sc1-c1cccc2ccccc12.
What is the InChIKey of 3-didecoxyphosphoryl-2,5-dinaphthalen-1-ylthiophene?
The InChIKey is LZHNQQXANPSQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57O3PS/c1-3-5-7-9-11-13-15-21-33-46-48(45,47-34-22-16-14-12-10-8-6-4-2)42-35-43(40-31-23-27-36-25-17-19-29-38(36)40)49-44(42)41-32-24-28-37-26-18-20-30-39(37)41/h17-20,23-32,35H,3-16,21-22,33-34H2,1-2H3.
What are the key properties of 3-didecoxyphosphoryl-2,5-dinaphthalen-1-ylthiophene?
3-didecoxyphosphoryl-2,5-dinaphthalen-1-ylthiophene has a molecular weight of 696.98 g/mol, XLogP of 14.52, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-didecoxyphosphoryl-2,5-dinaphthalen-1-ylthiophene is sourced from PubChem (CID 59155835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).