6-pyrrolidin-1-yl-2-[6-(6-pyrrolidin-1-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride

C27H27Cl2N7V — CID 173243589

IUPAC6-pyrrolidin-1-yl-2-[6-(6-pyrrolidin-1-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride
SMILESC1=CC2N=C(c3cccc(C4=NC5C=CC(N6CCCC6)=CC5=N4)n3)N=C2C=C1N1CCCC1.[Cl-].[Cl-].[V+2]
InChIInChI=1S/C27H27N7.2ClH.V/c1-2-13-33(12-1)18-8-10-20-24(16-18)31-26(29-20)22-6-5-7-23(28-22)27-30-21-11-9-19(17-25(21)32-27)34-14-3-4-15-34;;;/h5-11,16-17,20-21H,1-4,12-15H2;2*1H;/q;;;+2/p-2
InChIKeyWXBOBJPBOARHMD-UHFFFAOYSA-L
MW571.41 g/mol
LogP-2.67
Rot. Bonds4

About 6-pyrrolidin-1-yl-2-[6-(6-pyrrolidin-1-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride

6-pyrrolidin-1-yl-2-[6-(6-pyrrolidin-1-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride (PubChem CID 173243589) has the molecular formula C27H27Cl2N7V and a molecular weight of 571.41 g/mol. Its IUPAC name is 6-pyrrolidin-1-yl-2-[6-(6-pyrrolidin-1-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride.

Molecular Properties

Compound Name6-pyrrolidin-1-yl-2-[6-(6-pyrrolidin-1-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride
PubChem CID173243589
Molecular FormulaC27H27Cl2N7V
Molecular Weight571.41 g/mol
Exact Mass570.11
IUPAC Name6-pyrrolidin-1-yl-2-[6-(6-pyrrolidin-1-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride
SMILESC1=CC2N=C(c3cccc(C4=NC5C=CC(N6CCCC6)=CC5=N4)n3)N=C2C=C1N1CCCC1.[Cl-].[Cl-].[V+2]
InChIInChI=1S/C27H27N7.2ClH.V/c1-2-13-33(12-1)18-8-10-20-24(16-18)31-26(29-20)22-6-5-7-23(28-22)27-30-21-11-9-19(17-25(21)32-27)34-14-3-4-15-34;;;/h5-11,16-17,20-21H,1-4,12-15H2;2*1H;/q;;;+2/p-2
InChIKeyWXBOBJPBOARHMD-UHFFFAOYSA-L
XLogP-2.67
TPSA68.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.41
LogP ≤ 5-2.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-pyrrolidin-1-yl-2-[6-(6-pyrrolidin-1-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride?
The IUPAC name of 6-pyrrolidin-1-yl-2-[6-(6-pyrrolidin-1-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride (CID 173243589) is 6-pyrrolidin-1-yl-2-[6-(6-pyrrolidin-1-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride.
What is the SMILES notation for 6-pyrrolidin-1-yl-2-[6-(6-pyrrolidin-1-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride?
The canonical SMILES for 6-pyrrolidin-1-yl-2-[6-(6-pyrrolidin-1-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride is C1=CC2N=C(c3cccc(C4=NC5C=CC(N6CCCC6)=CC5=N4)n3)N=C2C=C1N1CCCC1.[Cl-].[Cl-].[V+2].
What is the InChIKey of 6-pyrrolidin-1-yl-2-[6-(6-pyrrolidin-1-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride?
The InChIKey is WXBOBJPBOARHMD-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H27N7.2ClH.V/c1-2-13-33(12-1)18-8-10-20-24(16-18)31-26(29-20)22-6-5-7-23(28-22)27-30-21-11-9-19(17-25(21)32-27)34-14-3-4-15-34;;;/h5-11,16-17,20-21H,1-4,12-15H2;2*1H;/q;;;+2/p-2.
What are the key properties of 6-pyrrolidin-1-yl-2-[6-(6-pyrrolidin-1-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride?
6-pyrrolidin-1-yl-2-[6-(6-pyrrolidin-1-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride has a molecular weight of 571.41 g/mol, XLogP of -2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrrolidin-1-yl-2-[6-(6-pyrrolidin-1-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride is sourced from PubChem (CID 173243589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).