3-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)-piperidin-4-ylidenemethyl]phenyl]benzonitrile

C26H20Cl2N4 — CID 11655508

IUPAC3-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)-piperidin-4-ylidenemethyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C(=C3CCNCC3)c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)c1
InChIInChI=1S/C26H20Cl2N4/c27-21-13-23-24(14-22(21)28)32-26(31-23)25(19-8-10-30-11-9-19)18-6-4-17(5-7-18)20-3-1-2-16(12-20)15-29/h1-7,12-14,30H,8-11H2,(H,31,32)
InChIKeyULJHSUZIDOEUBF-UHFFFAOYSA-N
MW459.38 g/mol
LogP6.59
Rot. Bonds3

About 3-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)-piperidin-4-ylidenemethyl]phenyl]benzonitrile

3-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)-piperidin-4-ylidenemethyl]phenyl]benzonitrile (PubChem CID 11655508) has the molecular formula C26H20Cl2N4 and a molecular weight of 459.38 g/mol. Its IUPAC name is 3-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)-piperidin-4-ylidenemethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)-piperidin-4-ylidenemethyl]phenyl]benzonitrile
PubChem CID11655508
Molecular FormulaC26H20Cl2N4
Molecular Weight459.38 g/mol
Exact Mass458.11
IUPAC Name3-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)-piperidin-4-ylidenemethyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C(=C3CCNCC3)c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)c1
InChIInChI=1S/C26H20Cl2N4/c27-21-13-23-24(14-22(21)28)32-26(31-23)25(19-8-10-30-11-9-19)18-6-4-17(5-7-18)20-3-1-2-16(12-20)15-29/h1-7,12-14,30H,8-11H2,(H,31,32)
InChIKeyULJHSUZIDOEUBF-UHFFFAOYSA-N
XLogP6.59
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.38
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)-piperidin-4-ylidenemethyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)-piperidin-4-ylidenemethyl]phenyl]benzonitrile (CID 11655508) is 3-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)-piperidin-4-ylidenemethyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)-piperidin-4-ylidenemethyl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)-piperidin-4-ylidenemethyl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C(=C3CCNCC3)c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)c1.
What is the InChIKey of 3-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)-piperidin-4-ylidenemethyl]phenyl]benzonitrile?
The InChIKey is ULJHSUZIDOEUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N4/c27-21-13-23-24(14-22(21)28)32-26(31-23)25(19-8-10-30-11-9-19)18-6-4-17(5-7-18)20-3-1-2-16(12-20)15-29/h1-7,12-14,30H,8-11H2,(H,31,32).
What are the key properties of 3-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)-piperidin-4-ylidenemethyl]phenyl]benzonitrile?
3-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)-piperidin-4-ylidenemethyl]phenyl]benzonitrile has a molecular weight of 459.38 g/mol, XLogP of 6.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)-piperidin-4-ylidenemethyl]phenyl]benzonitrile is sourced from PubChem (CID 11655508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).