2-(1,2-dihydroacenaphthylen-1-yl)-3-dodecylthiophene

C28H36S — CID 174655587

IUPAC2-(1,2-dihydroacenaphthylen-1-yl)-3-dodecylthiophene
SMILESCCCCCCCCCCCCc1ccsc1C1Cc2cccc3cccc1c23
InChIInChI=1S/C28H36S/c1-2-3-4-5-6-7-8-9-10-11-14-23-19-20-29-28(23)26-21-24-17-12-15-22-16-13-18-25(26)27(22)24/h12-13,15-20,26H,2-11,14,21H2,1H3
InChIKeyPIFDQHSNFOVOMG-UHFFFAOYSA-N
MW404.66 g/mol
LogP9.05
Rot. Bonds12

About 2-(1,2-dihydroacenaphthylen-1-yl)-3-dodecylthiophene

2-(1,2-dihydroacenaphthylen-1-yl)-3-dodecylthiophene (PubChem CID 174655587) has the molecular formula C28H36S and a molecular weight of 404.66 g/mol. Its IUPAC name is 2-(1,2-dihydroacenaphthylen-1-yl)-3-dodecylthiophene.

Molecular Properties

Compound Name2-(1,2-dihydroacenaphthylen-1-yl)-3-dodecylthiophene
PubChem CID174655587
Molecular FormulaC28H36S
Molecular Weight404.66 g/mol
Exact Mass404.25
IUPAC Name2-(1,2-dihydroacenaphthylen-1-yl)-3-dodecylthiophene
SMILESCCCCCCCCCCCCc1ccsc1C1Cc2cccc3cccc1c23
InChIInChI=1S/C28H36S/c1-2-3-4-5-6-7-8-9-10-11-14-23-19-20-29-28(23)26-21-24-17-12-15-22-16-13-18-25(26)27(22)24/h12-13,15-20,26H,2-11,14,21H2,1H3
InChIKeyPIFDQHSNFOVOMG-UHFFFAOYSA-N
XLogP9.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.66
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-nonylthiophen-2-yl)phosphane
CID 21095664
2,3-didodecylthiophene
CID 66897470
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
2-bromo-3-icosylthiophene
CID 141267982
2-bromo-3-dodecylthiophene
CID 10426816
1-hexadecylpyrene
CID 12966317
3-hexyl-2-[2-(3-hexylthiophen-2-yl)phenyl]thiophene
CID 141412615
2-nitroso-3-pentylthiophene
CID 175606444
3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene
CID 141420064
3-hexadecyl-2-phenylthiophene
CID 101022658
2-undecyl-2,3-dihydro-1H-benzo[de]quinoline
CID 57090472
3-dodecyl-2-naphthalen-2-ylthiophene
CID 173129143

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroacenaphthylen-1-yl)-3-dodecylthiophene?
The IUPAC name of 2-(1,2-dihydroacenaphthylen-1-yl)-3-dodecylthiophene (CID 174655587) is 2-(1,2-dihydroacenaphthylen-1-yl)-3-dodecylthiophene.
What is the SMILES notation for 2-(1,2-dihydroacenaphthylen-1-yl)-3-dodecylthiophene?
The canonical SMILES for 2-(1,2-dihydroacenaphthylen-1-yl)-3-dodecylthiophene is CCCCCCCCCCCCc1ccsc1C1Cc2cccc3cccc1c23.
What is the InChIKey of 2-(1,2-dihydroacenaphthylen-1-yl)-3-dodecylthiophene?
The InChIKey is PIFDQHSNFOVOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36S/c1-2-3-4-5-6-7-8-9-10-11-14-23-19-20-29-28(23)26-21-24-17-12-15-22-16-13-18-25(26)27(22)24/h12-13,15-20,26H,2-11,14,21H2,1H3.
What are the key properties of 2-(1,2-dihydroacenaphthylen-1-yl)-3-dodecylthiophene?
2-(1,2-dihydroacenaphthylen-1-yl)-3-dodecylthiophene has a molecular weight of 404.66 g/mol, XLogP of 9.05, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroacenaphthylen-1-yl)-3-dodecylthiophene is sourced from PubChem (CID 174655587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).