carbanide;1-chloro-4-cyclopenta-1,4-dien-1-ylbenzene;chromium(3+);8H-quinolin-8-ide;dihydrochloride

C21H19Cl3CrN — CID 87450392

IUPACcarbanide;1-chloro-4-cyclopenta-1,4-dien-1-ylbenzene;chromium(3+);8H-quinolin-8-ide;dihydrochloride
SMILESCl.Cl.Clc1ccc(C2=CC[C-]=C2)cc1.[CH3-].[Cr+3].[c-]1cccc2cccnc12
InChIInChI=1S/C11H8Cl.C9H6N.CH3.2ClH.Cr/c12-11-7-5-10(6-8-11)9-3-1-2-4-9;1-2-6-9-8(4-1)5-3-7-10-9;;;;/h3-8H,1H2;1-5,7H;1H3;2*1H;/q3*-1;;;+3
InChIKeyVGSWBZBWJXFLMI-UHFFFAOYSA-N
MW443.75 g/mol
LogP6.81
Rot. Bonds1

About carbanide;1-chloro-4-cyclopenta-1,4-dien-1-ylbenzene;chromium(3+);8H-quinolin-8-ide;dihydrochloride

carbanide;1-chloro-4-cyclopenta-1,4-dien-1-ylbenzene;chromium(3+);8H-quinolin-8-ide;dihydrochloride (PubChem CID 87450392) has the molecular formula C21H19Cl3CrN and a molecular weight of 443.75 g/mol. Its IUPAC name is carbanide;1-chloro-4-cyclopenta-1,4-dien-1-ylbenzene;chromium(3+);8H-quinolin-8-ide;dihydrochloride.

Molecular Properties

Compound Namecarbanide;1-chloro-4-cyclopenta-1,4-dien-1-ylbenzene;chromium(3+);8H-quinolin-8-ide;dihydrochloride
PubChem CID87450392
Molecular FormulaC21H19Cl3CrN
Molecular Weight443.75 g/mol
Exact Mass442.00
IUPAC Namecarbanide;1-chloro-4-cyclopenta-1,4-dien-1-ylbenzene;chromium(3+);8H-quinolin-8-ide;dihydrochloride
SMILESCl.Cl.Clc1ccc(C2=CC[C-]=C2)cc1.[CH3-].[Cr+3].[c-]1cccc2cccnc12
InChIInChI=1S/C11H8Cl.C9H6N.CH3.2ClH.Cr/c12-11-7-5-10(6-8-11)9-3-1-2-4-9;1-2-6-9-8(4-1)5-3-7-10-9;;;;/h3-8H,1H2;1-5,7H;1H3;2*1H;/q3*-1;;;+3
InChIKeyVGSWBZBWJXFLMI-UHFFFAOYSA-N
XLogP6.81
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.75
LogP ≤ 56.81
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 carbanide;1-chloro-4-cyclopenta-1,4-dien-1-ylbenzene;chromium(3+);8H-quinolin-8-ide;dihydrochloride?
The IUPAC name of carbanide;1-chloro-4-cyclopenta-1,4-dien-1-ylbenzene;chromium(3+);8H-quinolin-8-ide;dihydrochloride (CID 87450392) is carbanide;1-chloro-4-cyclopenta-1,4-dien-1-ylbenzene;chromium(3+);8H-quinolin-8-ide;dihydrochloride.
What is the SMILES notation for carbanide;1-chloro-4-cyclopenta-1,4-dien-1-ylbenzene;chromium(3+);8H-quinolin-8-ide;dihydrochloride?
The canonical SMILES for carbanide;1-chloro-4-cyclopenta-1,4-dien-1-ylbenzene;chromium(3+);8H-quinolin-8-ide;dihydrochloride is Cl.Cl.Clc1ccc(C2=CC[C-]=C2)cc1.[CH3-].[Cr+3].[c-]1cccc2cccnc12.
What is the InChIKey of carbanide;1-chloro-4-cyclopenta-1,4-dien-1-ylbenzene;chromium(3+);8H-quinolin-8-ide;dihydrochloride?
The InChIKey is VGSWBZBWJXFLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl.C9H6N.CH3.2ClH.Cr/c12-11-7-5-10(6-8-11)9-3-1-2-4-9;1-2-6-9-8(4-1)5-3-7-10-9;;;;/h3-8H,1H2;1-5,7H;1H3;2*1H;/q3*-1;;;+3.
What are the key properties of carbanide;1-chloro-4-cyclopenta-1,4-dien-1-ylbenzene;chromium(3+);8H-quinolin-8-ide;dihydrochloride?
carbanide;1-chloro-4-cyclopenta-1,4-dien-1-ylbenzene;chromium(3+);8H-quinolin-8-ide;dihydrochloride has a molecular weight of 443.75 g/mol, XLogP of 6.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1-chloro-4-cyclopenta-1,4-dien-1-ylbenzene;chromium(3+);8H-quinolin-8-ide;dihydrochloride is sourced from PubChem (CID 87450392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).