6-propan-2-yl-2-[6-(6-propan-2-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium;trichloride

C25H25Cl3N5V-3 — CID 173245306

IUPAC6-propan-2-yl-2-[6-(6-propan-2-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium;trichloride
SMILESCC(C)C1=CC2=NC(c3cccc(C4=NC5C=CC(C(C)C)=CC5=N4)n3)=NC2C=C1.[Cl-].[Cl-].[Cl-].[V]
InChIInChI=1S/C25H25N5.3ClH.V/c1-14(2)16-8-10-18-22(12-16)29-24(27-18)20-6-5-7-21(26-20)25-28-19-11-9-17(15(3)4)13-23(19)30-25;;;;/h5-15,18-19H,1-4H3;3*1H;/p-3
InChIKeyZVDNDAJTGZUHDQ-UHFFFAOYSA-K
MW552.81 g/mol
LogP-4.46
Rot. Bonds4

About 6-propan-2-yl-2-[6-(6-propan-2-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium;trichloride

6-propan-2-yl-2-[6-(6-propan-2-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium;trichloride (PubChem CID 173245306) has the molecular formula C25H25Cl3N5V-3 and a molecular weight of 552.81 g/mol. Its IUPAC name is 6-propan-2-yl-2-[6-(6-propan-2-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium;trichloride.

Molecular Properties

Compound Name6-propan-2-yl-2-[6-(6-propan-2-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium;trichloride
PubChem CID173245306
Molecular FormulaC25H25Cl3N5V-3
Molecular Weight552.81 g/mol
Exact Mass551.06
IUPAC Name6-propan-2-yl-2-[6-(6-propan-2-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium;trichloride
SMILESCC(C)C1=CC2=NC(c3cccc(C4=NC5C=CC(C(C)C)=CC5=N4)n3)=NC2C=C1.[Cl-].[Cl-].[Cl-].[V]
InChIInChI=1S/C25H25N5.3ClH.V/c1-14(2)16-8-10-18-22(12-16)29-24(27-18)20-6-5-7-21(26-20)25-28-19-11-9-17(15(3)4)13-23(19)30-25;;;;/h5-15,18-19H,1-4H3;3*1H;/p-3
InChIKeyZVDNDAJTGZUHDQ-UHFFFAOYSA-K
XLogP-4.46
TPSA62.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.81
LogP ≤ 5-4.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-2-[6-(6-propan-2-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium;trichloride?
The IUPAC name of 6-propan-2-yl-2-[6-(6-propan-2-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium;trichloride (CID 173245306) is 6-propan-2-yl-2-[6-(6-propan-2-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium;trichloride.
What is the SMILES notation for 6-propan-2-yl-2-[6-(6-propan-2-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium;trichloride?
The canonical SMILES for 6-propan-2-yl-2-[6-(6-propan-2-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium;trichloride is CC(C)C1=CC2=NC(c3cccc(C4=NC5C=CC(C(C)C)=CC5=N4)n3)=NC2C=C1.[Cl-].[Cl-].[Cl-].[V].
What is the InChIKey of 6-propan-2-yl-2-[6-(6-propan-2-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium;trichloride?
The InChIKey is ZVDNDAJTGZUHDQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C25H25N5.3ClH.V/c1-14(2)16-8-10-18-22(12-16)29-24(27-18)20-6-5-7-21(26-20)25-28-19-11-9-17(15(3)4)13-23(19)30-25;;;;/h5-15,18-19H,1-4H3;3*1H;/p-3.
What are the key properties of 6-propan-2-yl-2-[6-(6-propan-2-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium;trichloride?
6-propan-2-yl-2-[6-(6-propan-2-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium;trichloride has a molecular weight of 552.81 g/mol, XLogP of -4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-2-[6-(6-propan-2-yl-3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole;vanadium;trichloride is sourced from PubChem (CID 173245306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).