1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;zirconium(4+)

C22H40Zr+2 — CID 23230200

IUPAC1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;zirconium(4+)
SMILESC1CCC2C(C1)CCC2CCC1CCC2CCCCC21.[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/C20H34.2CH3.Zr/c1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18;;;/h15-20H,1-14H2;2*1H3;/q;2*-1;+4
InChIKeyDAMWGSMYIQUVDY-UHFFFAOYSA-N
MW395.79 g/mol
LogP7.10
Rot. Bonds3

About 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;zirconium(4+)

1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;zirconium(4+) (PubChem CID 23230200) has the molecular formula C22H40Zr+2 and a molecular weight of 395.79 g/mol. Its IUPAC name is 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;zirconium(4+).

Molecular Properties

Compound Name1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;zirconium(4+)
PubChem CID23230200
Molecular FormulaC22H40Zr+2
Molecular Weight395.79 g/mol
Exact Mass394.22
IUPAC Name1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;zirconium(4+)
SMILESC1CCC2C(C1)CCC2CCC1CCC2CCCCC21.[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/C20H34.2CH3.Zr/c1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18;;;/h15-20H,1-14H2;2*1H3;/q;2*-1;+4
InChIKeyDAMWGSMYIQUVDY-UHFFFAOYSA-N
XLogP7.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.79
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;zirconium(4+) with MolForge

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Related Compounds

1-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methane;propane
CID 143787282
4-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)butan-1-ol
CID 89099037
[(1R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]methanol
CID 130831326
(1R,4aS,8aR)-1-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 97184727
1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;benzene;bis(2-chloro-2-methylpropane);bis(cyclopentane);1-(2-cyclopentylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2,2-dichloropropane;methane
CID 162271163
(1S,4aR,8aR)-1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 165360268
2-ethyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 58552208
(1R,4aR,8aR)-1-[[(1S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 97107678
1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene;1-(cyclohexylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 158442689
1,2,3,3a,4,5,6,6a-octahydropentalen-1-ylmethanamine;hydrochloride
CID 170922777
1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methane
CID 159429380
2-butyl-1-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 70637827

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;zirconium(4+)?
The IUPAC name of 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;zirconium(4+) (CID 23230200) is 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;zirconium(4+).
What is the SMILES notation for 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;zirconium(4+)?
The canonical SMILES for 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;zirconium(4+) is C1CCC2C(C1)CCC2CCC1CCC2CCCCC21.[CH3-].[CH3-].[Zr+4].
What is the InChIKey of 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;zirconium(4+)?
The InChIKey is DAMWGSMYIQUVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34.2CH3.Zr/c1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18;;;/h15-20H,1-14H2;2*1H3;/q;2*-1;+4.
What are the key properties of 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;zirconium(4+)?
1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;zirconium(4+) has a molecular weight of 395.79 g/mol, XLogP of 7.10, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;carbanide;zirconium(4+) is sourced from PubChem (CID 23230200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).