12-[2-[6-[1-(12-sulfanyldodecyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]dodecane-1-thiol

C43H61N5S2 — CID 101010231

IUPAC12-[2-[6-[1-(12-sulfanyldodecyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]dodecane-1-thiol
SMILESSCCCCCCCCCCCCn1c(-c2cccc(-c3nc4ccccc4n3CCCCCCCCCCCCS)n2)nc2ccccc21
InChIInChI=1S/C43H61N5S2/c49-34-23-15-11-7-3-1-5-9-13-21-32-47-40-30-19-17-26-36(40)45-42(47)38-28-25-29-39(44-38)43-46-37-27-18-20-31-41(37)48(43)33-22-14-10-6-2-4-8-12-16-24-35-50/h17-20,25-31,49-50H,1-16,21-24,32-35H2
InChIKeyWPMXTQGFZZXIJH-UHFFFAOYSA-N
MW712.13 g/mol
LogP12.78
Rot. Bonds26

About 12-[2-[6-[1-(12-sulfanyldodecyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]dodecane-1-thiol

12-[2-[6-[1-(12-sulfanyldodecyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]dodecane-1-thiol (PubChem CID 101010231) has the molecular formula C43H61N5S2 and a molecular weight of 712.13 g/mol. Its IUPAC name is 12-[2-[6-[1-(12-sulfanyldodecyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]dodecane-1-thiol.

Molecular Properties

Compound Name12-[2-[6-[1-(12-sulfanyldodecyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]dodecane-1-thiol
PubChem CID101010231
Molecular FormulaC43H61N5S2
Molecular Weight712.13 g/mol
Exact Mass711.44
IUPAC Name12-[2-[6-[1-(12-sulfanyldodecyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]dodecane-1-thiol
SMILESSCCCCCCCCCCCCn1c(-c2cccc(-c3nc4ccccc4n3CCCCCCCCCCCCS)n2)nc2ccccc21
InChIInChI=1S/C43H61N5S2/c49-34-23-15-11-7-3-1-5-9-13-21-32-47-40-30-19-17-26-36(40)45-42(47)38-28-25-29-39(44-38)43-46-37-27-18-20-31-41(37)48(43)33-22-14-10-6-2-4-8-12-16-24-35-50/h17-20,25-31,49-50H,1-16,21-24,32-35H2
InChIKeyWPMXTQGFZZXIJH-UHFFFAOYSA-N
XLogP12.78
TPSA48.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.13
LogP ≤ 512.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-hexyl-2-[6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;iron(2+);dichloride
CID 70011887
8-[2-[6-[1-(8-phosphonooctyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]octylphosphonic acid
CID 101068089
6-(1-octylbenzimidazol-2-yl)pyridine-2-carbaldehyde
CID 102300717
1-[2-[6-[1-[(dimethylamino)methyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]-N,N-dimethylmethanamine;neodymium(3+);trichloride
CID 173243474
cobalt(3+);1-[2-[6-[1-[(dimethylamino)methyl]benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]-N,N-dimethylmethanamine;trichloride
CID 70012998
cobalt(3+);1-(2-hexoxyethyl)-2-[6-[1-(2-hexoxyethyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazole;trichloride
CID 70013930
1-butyl-2-(1-butylbenzimidazol-2-yl)benzimidazole
CID 4014777
1-butyl-2-[5-(1-butylbenzimidazol-2-yl)pyrazin-2-yl]benzimidazole
CID 102420307
cobalt(3+);1-(methoxymethyl)-2-[6-[1-(methoxymethyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazole;trichloride
CID 70015423
2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole
CID 102531556
2-(3-methylphenyl)-1-octadecylbenzimidazole
CID 17000753
1-(hexoxymethyl)-2-[6-[1-(hexoxymethyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazole;iron(2+);dichloride
CID 70013202

Frequently Asked Questions

What is the IUPAC name of 12-[2-[6-[1-(12-sulfanyldodecyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]dodecane-1-thiol?
The IUPAC name of 12-[2-[6-[1-(12-sulfanyldodecyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]dodecane-1-thiol (CID 101010231) is 12-[2-[6-[1-(12-sulfanyldodecyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]dodecane-1-thiol.
What is the SMILES notation for 12-[2-[6-[1-(12-sulfanyldodecyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]dodecane-1-thiol?
The canonical SMILES for 12-[2-[6-[1-(12-sulfanyldodecyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]dodecane-1-thiol is SCCCCCCCCCCCCn1c(-c2cccc(-c3nc4ccccc4n3CCCCCCCCCCCCS)n2)nc2ccccc21.
What is the InChIKey of 12-[2-[6-[1-(12-sulfanyldodecyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]dodecane-1-thiol?
The InChIKey is WPMXTQGFZZXIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H61N5S2/c49-34-23-15-11-7-3-1-5-9-13-21-32-47-40-30-19-17-26-36(40)45-42(47)38-28-25-29-39(44-38)43-46-37-27-18-20-31-41(37)48(43)33-22-14-10-6-2-4-8-12-16-24-35-50/h17-20,25-31,49-50H,1-16,21-24,32-35H2.
What are the key properties of 12-[2-[6-[1-(12-sulfanyldodecyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]dodecane-1-thiol?
12-[2-[6-[1-(12-sulfanyldodecyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]dodecane-1-thiol has a molecular weight of 712.13 g/mol, XLogP of 12.78, 26 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-[6-[1-(12-sulfanyldodecyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]dodecane-1-thiol is sourced from PubChem (CID 101010231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).