2-[(3-benzylcyclopenta-1,3-dien-1-yl)methyl]pyridine;chromium(3+);dichloride

C18H16Cl2CrN — CID 87762354

IUPAC2-[(3-benzylcyclopenta-1,3-dien-1-yl)methyl]pyridine;chromium(3+);dichloride
SMILES[C-]1=C(Cc2ccccn2)CC=C1Cc1ccccc1.[Cl-].[Cl-].[Cr+3]
InChIInChI=1S/C18H16N.2ClH.Cr/c1-2-6-15(7-3-1)12-16-9-10-17(13-16)14-18-8-4-5-11-19-18;;;/h1-9,11H,10,12,14H2;2*1H;/q-1;;;+3/p-2
InChIKeyDJVVXVGTELYUFT-UHFFFAOYSA-L
MW369.24 g/mol
LogP-2.07
Rot. Bonds4

About 2-[(3-benzylcyclopenta-1,3-dien-1-yl)methyl]pyridine;chromium(3+);dichloride

2-[(3-benzylcyclopenta-1,3-dien-1-yl)methyl]pyridine;chromium(3+);dichloride (PubChem CID 87762354) has the molecular formula C18H16Cl2CrN and a molecular weight of 369.24 g/mol. Its IUPAC name is 2-[(3-benzylcyclopenta-1,3-dien-1-yl)methyl]pyridine;chromium(3+);dichloride.

Molecular Properties

Compound Name2-[(3-benzylcyclopenta-1,3-dien-1-yl)methyl]pyridine;chromium(3+);dichloride
PubChem CID87762354
Molecular FormulaC18H16Cl2CrN
Molecular Weight369.24 g/mol
Exact Mass368.01
IUPAC Name2-[(3-benzylcyclopenta-1,3-dien-1-yl)methyl]pyridine;chromium(3+);dichloride
SMILES[C-]1=C(Cc2ccccn2)CC=C1Cc1ccccc1.[Cl-].[Cl-].[Cr+3]
InChIInChI=1S/C18H16N.2ClH.Cr/c1-2-6-15(7-3-1)12-16-9-10-17(13-16)14-18-8-4-5-11-19-18;;;/h1-9,11H,10,12,14H2;2*1H;/q-1;;;+3/p-2
InChIKeyDJVVXVGTELYUFT-UHFFFAOYSA-L
XLogP-2.07
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 5-2.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzylcyclopenta-1,3-dien-1-yl)methyl]pyridine;chromium(3+);dichloride?
The IUPAC name of 2-[(3-benzylcyclopenta-1,3-dien-1-yl)methyl]pyridine;chromium(3+);dichloride (CID 87762354) is 2-[(3-benzylcyclopenta-1,3-dien-1-yl)methyl]pyridine;chromium(3+);dichloride.
What is the SMILES notation for 2-[(3-benzylcyclopenta-1,3-dien-1-yl)methyl]pyridine;chromium(3+);dichloride?
The canonical SMILES for 2-[(3-benzylcyclopenta-1,3-dien-1-yl)methyl]pyridine;chromium(3+);dichloride is [C-]1=C(Cc2ccccn2)CC=C1Cc1ccccc1.[Cl-].[Cl-].[Cr+3].
What is the InChIKey of 2-[(3-benzylcyclopenta-1,3-dien-1-yl)methyl]pyridine;chromium(3+);dichloride?
The InChIKey is DJVVXVGTELYUFT-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H16N.2ClH.Cr/c1-2-6-15(7-3-1)12-16-9-10-17(13-16)14-18-8-4-5-11-19-18;;;/h1-9,11H,10,12,14H2;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2-[(3-benzylcyclopenta-1,3-dien-1-yl)methyl]pyridine;chromium(3+);dichloride?
2-[(3-benzylcyclopenta-1,3-dien-1-yl)methyl]pyridine;chromium(3+);dichloride has a molecular weight of 369.24 g/mol, XLogP of -2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzylcyclopenta-1,3-dien-1-yl)methyl]pyridine;chromium(3+);dichloride is sourced from PubChem (CID 87762354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).