5-chloro-6-methyl-1H-benzimidazole;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne

C33H11ClN2 — CID 159227516

IUPAC5-chloro-6-methyl-1H-benzimidazole;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.Cc1cc2[nH]cnc2cc1Cl
InChIInChI=1S/C25H4.C8H7ClN2/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-5-2-7-8(3-6(5)9)11-4-10-7/h1H,2H3;2-4H,1H3,(H,10,11)
InChIKeyKSMBTBWQGSGHNJ-UHFFFAOYSA-N
MW470.92 g/mol
LogP3.20
Rot. Bonds

About 5-chloro-6-methyl-1H-benzimidazole;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne

5-chloro-6-methyl-1H-benzimidazole;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne (PubChem CID 159227516) has the molecular formula C33H11ClN2 and a molecular weight of 470.92 g/mol. Its IUPAC name is 5-chloro-6-methyl-1H-benzimidazole;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne.

Molecular Properties

Compound Name5-chloro-6-methyl-1H-benzimidazole;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne
PubChem CID159227516
Molecular FormulaC33H11ClN2
Molecular Weight470.92 g/mol
Exact Mass470.06
IUPAC Name5-chloro-6-methyl-1H-benzimidazole;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.Cc1cc2[nH]cnc2cc1Cl
InChIInChI=1S/C25H4.C8H7ClN2/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-5-2-7-8(3-6(5)9)11-4-10-7/h1H,2H3;2-4H,1H3,(H,10,11)
InChIKeyKSMBTBWQGSGHNJ-UHFFFAOYSA-N
XLogP3.20
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.92
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-methyl-1H-benzimidazole;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne?
The IUPAC name of 5-chloro-6-methyl-1H-benzimidazole;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne (CID 159227516) is 5-chloro-6-methyl-1H-benzimidazole;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne.
What is the SMILES notation for 5-chloro-6-methyl-1H-benzimidazole;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne?
The canonical SMILES for 5-chloro-6-methyl-1H-benzimidazole;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.Cc1cc2[nH]cnc2cc1Cl.
What is the InChIKey of 5-chloro-6-methyl-1H-benzimidazole;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne?
The InChIKey is KSMBTBWQGSGHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H4.C8H7ClN2/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-5-2-7-8(3-6(5)9)11-4-10-7/h1H,2H3;2-4H,1H3,(H,10,11).
What are the key properties of 5-chloro-6-methyl-1H-benzimidazole;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne?
5-chloro-6-methyl-1H-benzimidazole;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne has a molecular weight of 470.92 g/mol, XLogP of 3.20, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-methyl-1H-benzimidazole;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne is sourced from PubChem (CID 159227516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).