4-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1H-indene;carbanide;zirconium(2+)

C20H18F6Zr — CID 175436498

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1H-indene;carbanide;zirconium(2+)
SMILESCC1=Cc2c(cccc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.[CH3-].[CH3-].[Zr+2]
InChIInChI=1S/C18H12F6.2CH3.Zr/c1-10-5-11-3-2-4-15(16(11)6-10)12-7-13(17(19,20)21)9-14(8-12)18(22,23)24;;;/h2-4,6-9H,5H2,1H3;2*1H3;/q;2*-1;+2
InChIKeyNPAZQUSYIZRMHK-UHFFFAOYSA-N
MW463.58 g/mol
LogP7.25
Rot. Bonds1

About 4-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1H-indene;carbanide;zirconium(2+)

4-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1H-indene;carbanide;zirconium(2+) (PubChem CID 175436498) has the molecular formula C20H18F6Zr and a molecular weight of 463.58 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1H-indene;carbanide;zirconium(2+).

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1H-indene;carbanide;zirconium(2+)
PubChem CID175436498
Molecular FormulaC20H18F6Zr
Molecular Weight463.58 g/mol
Exact Mass462.04
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1H-indene;carbanide;zirconium(2+)
SMILESCC1=Cc2c(cccc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.[CH3-].[CH3-].[Zr+2]
InChIInChI=1S/C18H12F6.2CH3.Zr/c1-10-5-11-3-2-4-15(16(11)6-10)12-7-13(17(19,20)21)9-14(8-12)18(22,23)24;;;/h2-4,6-9H,5H2,1H3;2*1H3;/q;2*-1;+2
InChIKeyNPAZQUSYIZRMHK-UHFFFAOYSA-N
XLogP7.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1H-indene
CID 173192696
4-[3,5-bis(trifluoromethyl)phenyl]-2-tert-butyl-1H-indene
CID 141047271
4-(3,5-diphenylphenyl)-2-methyl-1H-indene
CID 141047281
4-[2,6-bis(trifluoromethyl)phenyl]-2-methyl-1H-indene
CID 141003705
dichlorozirconium;4-(3,5-difluorophenyl)-2-methyl-1H-indene
CID 175439244
1,3-bis[3,5-bis(trifluoromethyl)phenyl]-2-methylbenzene
CID 163637967
2-methyl-4-(3-phenylphenyl)-1H-indene
CID 18008269
CID 71082782
CID 71082782
[3-(2-methyl-1H-inden-4-yl)phenyl]-diphenylphosphane
CID 173242054
4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1H-indene;dichlorozirconium
CID 174797016
4-bromo-2-methyl-6-(trifluoromethyl)-1H-indene
CID 140504781
2-methyl-4-[2-methyl-4-(trifluoromethoxy)phenyl]-1H-indene
CID 173192525

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1H-indene;carbanide;zirconium(2+)?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1H-indene;carbanide;zirconium(2+) (CID 175436498) is 4-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1H-indene;carbanide;zirconium(2+).
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1H-indene;carbanide;zirconium(2+)?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1H-indene;carbanide;zirconium(2+) is CC1=Cc2c(cccc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.[CH3-].[CH3-].[Zr+2].
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1H-indene;carbanide;zirconium(2+)?
The InChIKey is NPAZQUSYIZRMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6.2CH3.Zr/c1-10-5-11-3-2-4-15(16(11)6-10)12-7-13(17(19,20)21)9-14(8-12)18(22,23)24;;;/h2-4,6-9H,5H2,1H3;2*1H3;/q;2*-1;+2.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1H-indene;carbanide;zirconium(2+)?
4-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1H-indene;carbanide;zirconium(2+) has a molecular weight of 463.58 g/mol, XLogP of 7.25, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1H-indene;carbanide;zirconium(2+) is sourced from PubChem (CID 175436498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).