3,5-bis[naphthalen-1-yl(thiophen-2-yl)methyl]benzaldehyde

C37H26OS2 — CID 141351109

IUPAC3,5-bis[naphthalen-1-yl(thiophen-2-yl)methyl]benzaldehyde
SMILESO=Cc1cc(C(c2cccs2)c2cccc3ccccc23)cc(C(c2cccs2)c2cccc3ccccc23)c1
InChIInChI=1S/C37H26OS2/c38-24-25-21-28(36(34-17-7-19-39-34)32-15-5-11-26-9-1-3-13-30(26)32)23-29(22-25)37(35-18-8-20-40-35)33-16-6-12-27-10-2-4-14-31(27)33/h1-24,36-37H
InChIKeyINRQIUJZWVFDPF-UHFFFAOYSA-N
MW550.75 g/mol
LogP10.29
Rot. Bonds7

About 3,5-bis[naphthalen-1-yl(thiophen-2-yl)methyl]benzaldehyde

3,5-bis[naphthalen-1-yl(thiophen-2-yl)methyl]benzaldehyde (PubChem CID 141351109) has the molecular formula C37H26OS2 and a molecular weight of 550.75 g/mol. Its IUPAC name is 3,5-bis[naphthalen-1-yl(thiophen-2-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name3,5-bis[naphthalen-1-yl(thiophen-2-yl)methyl]benzaldehyde
PubChem CID141351109
Molecular FormulaC37H26OS2
Molecular Weight550.75 g/mol
Exact Mass550.14
IUPAC Name3,5-bis[naphthalen-1-yl(thiophen-2-yl)methyl]benzaldehyde
SMILESO=Cc1cc(C(c2cccs2)c2cccc3ccccc23)cc(C(c2cccs2)c2cccc3ccccc23)c1
InChIInChI=1S/C37H26OS2/c38-24-25-21-28(36(34-17-7-19-39-34)32-15-5-11-26-9-1-3-13-30(26)32)23-29(22-25)37(35-18-8-20-40-35)33-16-6-12-27-10-2-4-14-31(27)33/h1-24,36-37H
InChIKeyINRQIUJZWVFDPF-UHFFFAOYSA-N
XLogP10.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.75
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[naphthalen-1-yl(thiophen-2-yl)methyl]benzaldehyde?
The IUPAC name of 3,5-bis[naphthalen-1-yl(thiophen-2-yl)methyl]benzaldehyde (CID 141351109) is 3,5-bis[naphthalen-1-yl(thiophen-2-yl)methyl]benzaldehyde.
What is the SMILES notation for 3,5-bis[naphthalen-1-yl(thiophen-2-yl)methyl]benzaldehyde?
The canonical SMILES for 3,5-bis[naphthalen-1-yl(thiophen-2-yl)methyl]benzaldehyde is O=Cc1cc(C(c2cccs2)c2cccc3ccccc23)cc(C(c2cccs2)c2cccc3ccccc23)c1.
What is the InChIKey of 3,5-bis[naphthalen-1-yl(thiophen-2-yl)methyl]benzaldehyde?
The InChIKey is INRQIUJZWVFDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26OS2/c38-24-25-21-28(36(34-17-7-19-39-34)32-15-5-11-26-9-1-3-13-30(26)32)23-29(22-25)37(35-18-8-20-40-35)33-16-6-12-27-10-2-4-14-31(27)33/h1-24,36-37H.
What are the key properties of 3,5-bis[naphthalen-1-yl(thiophen-2-yl)methyl]benzaldehyde?
3,5-bis[naphthalen-1-yl(thiophen-2-yl)methyl]benzaldehyde has a molecular weight of 550.75 g/mol, XLogP of 10.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[naphthalen-1-yl(thiophen-2-yl)methyl]benzaldehyde is sourced from PubChem (CID 141351109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).