[5-(4-formylphenyl)-7-methylbenzimidazol-1-yl]thallium

C15H11N2OTl — CID 143629638

IUPAC[5-(4-formylphenyl)-7-methylbenzimidazol-1-yl]thallium
SMILESCc1cc(-c2ccc(C=O)cc2)cc2ncn([Tl])c12
InChIInChI=1S/C15H12N2O.Tl/c1-10-6-13(7-14-15(10)17-9-16-14)12-4-2-11(8-18)3-5-12;/h2-9H,1H3,(H,16,17,18);/q;+1/p-1
InChIKeyXIOAGZREYJCODE-UHFFFAOYSA-M
MW439.65 g/mol
LogP2.76
Rot. Bonds2

About [5-(4-formylphenyl)-7-methylbenzimidazol-1-yl]thallium

[5-(4-formylphenyl)-7-methylbenzimidazol-1-yl]thallium (PubChem CID 143629638) has the molecular formula C15H11N2OTl and a molecular weight of 439.65 g/mol. Its IUPAC name is [5-(4-formylphenyl)-7-methylbenzimidazol-1-yl]thallium.

Molecular Properties

Compound Name[5-(4-formylphenyl)-7-methylbenzimidazol-1-yl]thallium
PubChem CID143629638
Molecular FormulaC15H11N2OTl
Molecular Weight439.65 g/mol
Exact Mass440.06
IUPAC Name[5-(4-formylphenyl)-7-methylbenzimidazol-1-yl]thallium
SMILESCc1cc(-c2ccc(C=O)cc2)cc2ncn([Tl])c12
InChIInChI=1S/C15H12N2O.Tl/c1-10-6-13(7-14-15(10)17-9-16-14)12-4-2-11(8-18)3-5-12;/h2-9H,1H3,(H,16,17,18);/q;+1/p-1
InChIKeyXIOAGZREYJCODE-UHFFFAOYSA-M
XLogP2.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.65
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4-formylphenyl)phenyl]benzene-1,3-dicarbaldehyde
CID 146019858
3,5-bis(4-formylphenyl)benzaldehyde
CID 141451191
4-(3,5-dibromo-4-methylphenyl)benzaldehyde
CID 164893108
4-methoxy-3-(1-methylbenzimidazol-5-yl)benzaldehyde
CID 22391301
3-(1-methylbenzimidazol-5-yl)benzaldehyde
CID 59474450
[5-(3-fluoro-4-formylphenyl)benzimidazol-1-yl]thallium
CID 143629688
4-[16,26-bis(4-formylphenyl)-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaen-6-yl]benzaldehyde
CID 175519128
4-(5-methylpyrazol-1-yl)benzaldehyde
CID 105442092
4-(3,5-dimethylpyrazol-1-yl)benzaldehyde
CID 16640533
4-methyl-3-quinolin-7-ylbenzaldehyde
CID 105408212
4-(3,5-difluorophenyl)benzaldehyde
CID 11367947
4-(4-trimethylsilylphenyl)benzaldehyde
CID 172856287

Frequently Asked Questions

What is the IUPAC name of [5-(4-formylphenyl)-7-methylbenzimidazol-1-yl]thallium?
The IUPAC name of [5-(4-formylphenyl)-7-methylbenzimidazol-1-yl]thallium (CID 143629638) is [5-(4-formylphenyl)-7-methylbenzimidazol-1-yl]thallium.
What is the SMILES notation for [5-(4-formylphenyl)-7-methylbenzimidazol-1-yl]thallium?
The canonical SMILES for [5-(4-formylphenyl)-7-methylbenzimidazol-1-yl]thallium is Cc1cc(-c2ccc(C=O)cc2)cc2ncn([Tl])c12.
What is the InChIKey of [5-(4-formylphenyl)-7-methylbenzimidazol-1-yl]thallium?
The InChIKey is XIOAGZREYJCODE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12N2O.Tl/c1-10-6-13(7-14-15(10)17-9-16-14)12-4-2-11(8-18)3-5-12;/h2-9H,1H3,(H,16,17,18);/q;+1/p-1.
What are the key properties of [5-(4-formylphenyl)-7-methylbenzimidazol-1-yl]thallium?
[5-(4-formylphenyl)-7-methylbenzimidazol-1-yl]thallium has a molecular weight of 439.65 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-formylphenyl)-7-methylbenzimidazol-1-yl]thallium is sourced from PubChem (CID 143629638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).