chromium(3+);8-[3-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-dien-1-yl]quinoline;dichloride

C21H13Cl2CrF3N — CID 87276804

IUPACchromium(3+);8-[3-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-dien-1-yl]quinoline;dichloride
SMILESFC(F)(F)c1ccc(-c2cc[c-](-c3cccc4cccnc34)c2)cc1.[Cl-].[Cl-].[Cr+3]
InChIInChI=1S/C21H13F3N.2ClH.Cr/c22-21(23,24)18-10-8-14(9-11-18)16-6-7-17(13-16)19-5-1-3-15-4-2-12-25-20(15)19;;;/h1-13H;2*1H;/q-1;;;+3/p-2
InChIKeyUUUKTFSWBBTHOM-UHFFFAOYSA-L
MW459.24 g/mol
LogP0.31
Rot. Bonds2

About chromium(3+);8-[3-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-dien-1-yl]quinoline;dichloride

chromium(3+);8-[3-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-dien-1-yl]quinoline;dichloride (PubChem CID 87276804) has the molecular formula C21H13Cl2CrF3N and a molecular weight of 459.24 g/mol. Its IUPAC name is chromium(3+);8-[3-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-dien-1-yl]quinoline;dichloride.

Molecular Properties

Compound Namechromium(3+);8-[3-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-dien-1-yl]quinoline;dichloride
PubChem CID87276804
Molecular FormulaC21H13Cl2CrF3N
Molecular Weight459.24 g/mol
Exact Mass457.98
IUPAC Namechromium(3+);8-[3-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-dien-1-yl]quinoline;dichloride
SMILESFC(F)(F)c1ccc(-c2cc[c-](-c3cccc4cccnc34)c2)cc1.[Cl-].[Cl-].[Cr+3]
InChIInChI=1S/C21H13F3N.2ClH.Cr/c22-21(23,24)18-10-8-14(9-11-18)16-6-7-17(13-16)19-5-1-3-15-4-2-12-25-20(15)19;;;/h1-13H;2*1H;/q-1;;;+3/p-2
InChIKeyUUUKTFSWBBTHOM-UHFFFAOYSA-L
XLogP0.31
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.24
LogP ≤ 50.31
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 chromium(3+);8-[3-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-dien-1-yl]quinoline;dichloride?
The IUPAC name of chromium(3+);8-[3-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-dien-1-yl]quinoline;dichloride (CID 87276804) is chromium(3+);8-[3-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-dien-1-yl]quinoline;dichloride.
What is the SMILES notation for chromium(3+);8-[3-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-dien-1-yl]quinoline;dichloride?
The canonical SMILES for chromium(3+);8-[3-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-dien-1-yl]quinoline;dichloride is FC(F)(F)c1ccc(-c2cc[c-](-c3cccc4cccnc34)c2)cc1.[Cl-].[Cl-].[Cr+3].
What is the InChIKey of chromium(3+);8-[3-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-dien-1-yl]quinoline;dichloride?
The InChIKey is UUUKTFSWBBTHOM-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H13F3N.2ClH.Cr/c22-21(23,24)18-10-8-14(9-11-18)16-6-7-17(13-16)19-5-1-3-15-4-2-12-25-20(15)19;;;/h1-13H;2*1H;/q-1;;;+3/p-2.
What are the key properties of chromium(3+);8-[3-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-dien-1-yl]quinoline;dichloride?
chromium(3+);8-[3-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-dien-1-yl]quinoline;dichloride has a molecular weight of 459.24 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chromium(3+);8-[3-[4-(trifluoromethyl)phenyl]cyclopenta-2,4-dien-1-yl]quinoline;dichloride is sourced from PubChem (CID 87276804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).