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

C27H29Cl2N5V — CID 173243603

IUPAC6-butyl-2-[6-(6-butyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride
SMILESCCCCC1=CC2=NC(c3cccc(C4=NC5C=CC(CCCC)=CC5=N4)n3)=NC2C=C1.[Cl-].[Cl-].[V+2]
InChIInChI=1S/C27H29N5.2ClH.V/c1-3-5-8-18-12-14-20-24(16-18)31-26(29-20)22-10-7-11-23(28-22)27-30-21-15-13-19(9-6-4-2)17-25(21)32-27;;;/h7,10-17,20-21H,3-6,8-9H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyBLBJXMNLGJVNQK-UHFFFAOYSA-L
MW545.41 g/mol
LogP-0.40
Rot. Bonds8

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

6-butyl-2-[6-(6-butyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride (PubChem CID 173243603) has the molecular formula C27H29Cl2N5V and a molecular weight of 545.41 g/mol. Its IUPAC name is 6-butyl-2-[6-(6-butyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride.

Molecular Properties

Compound Name6-butyl-2-[6-(6-butyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride
PubChem CID173243603
Molecular FormulaC27H29Cl2N5V
Molecular Weight545.41 g/mol
Exact Mass544.12
IUPAC Name6-butyl-2-[6-(6-butyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride
SMILESCCCCC1=CC2=NC(c3cccc(C4=NC5C=CC(CCCC)=CC5=N4)n3)=NC2C=C1.[Cl-].[Cl-].[V+2]
InChIInChI=1S/C27H29N5.2ClH.V/c1-3-5-8-18-12-14-20-24(16-18)31-26(29-20)22-10-7-11-23(28-22)27-30-21-15-13-19(9-6-4-2)17-25(21)32-27;;;/h7,10-17,20-21H,3-6,8-9H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyBLBJXMNLGJVNQK-UHFFFAOYSA-L
XLogP-0.40
TPSA62.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.41
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-[6-(6-butyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride?
The IUPAC name of 6-butyl-2-[6-(6-butyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride (CID 173243603) is 6-butyl-2-[6-(6-butyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride.
What is the SMILES notation for 6-butyl-2-[6-(6-butyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride?
The canonical SMILES for 6-butyl-2-[6-(6-butyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride is CCCCC1=CC2=NC(c3cccc(C4=NC5C=CC(CCCC)=CC5=N4)n3)=NC2C=C1.[Cl-].[Cl-].[V+2].
What is the InChIKey of 6-butyl-2-[6-(6-butyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride?
The InChIKey is BLBJXMNLGJVNQK-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H29N5.2ClH.V/c1-3-5-8-18-12-14-20-24(16-18)31-26(29-20)22-10-7-11-23(28-22)27-30-21-15-13-19(9-6-4-2)17-25(21)32-27;;;/h7,10-17,20-21H,3-6,8-9H2,1-2H3;2*1H;/q;;;+2/p-2.
What are the key properties of 6-butyl-2-[6-(6-butyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride?
6-butyl-2-[6-(6-butyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride has a molecular weight of 545.41 g/mol, XLogP of -0.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-[6-(6-butyl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium(2+);dichloride is sourced from PubChem (CID 173243603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).