carbanide;1-(1-cyclopentylcyclobutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;zirconium(4+)

C22H42Zr — CID 162298132

IUPACcarbanide;1-(1-cyclopentylcyclobutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;zirconium(4+)
SMILESC1CCC2C(C1)CCC2C1(C2CCCC2)CCC1.[CH3-].[CH3-].[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/C18H30.4CH3.Zr/c1-4-9-16-14(6-1)10-11-17(16)18(12-5-13-18)15-7-2-3-8-15;;;;;/h14-17H,1-13H2;4*1H3;/q;4*-1;+4
InChIKeyCDYCAKVJWCYKHG-UHFFFAOYSA-N
MW397.80 g/mol
LogP7.36
Rot. Bonds2

About carbanide;1-(1-cyclopentylcyclobutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;zirconium(4+)

carbanide;1-(1-cyclopentylcyclobutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;zirconium(4+) (PubChem CID 162298132) has the molecular formula C22H42Zr and a molecular weight of 397.80 g/mol. Its IUPAC name is carbanide;1-(1-cyclopentylcyclobutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;zirconium(4+).

Molecular Properties

Compound Namecarbanide;1-(1-cyclopentylcyclobutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;zirconium(4+)
PubChem CID162298132
Molecular FormulaC22H42Zr
Molecular Weight397.80 g/mol
Exact Mass396.23
IUPAC Namecarbanide;1-(1-cyclopentylcyclobutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;zirconium(4+)
SMILESC1CCC2C(C1)CCC2C1(C2CCCC2)CCC1.[CH3-].[CH3-].[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/C18H30.4CH3.Zr/c1-4-9-16-14(6-1)10-11-17(16)18(12-5-13-18)15-7-2-3-8-15;;;;;/h14-17H,1-13H2;4*1H3;/q;4*-1;+4
InChIKeyCDYCAKVJWCYKHG-UHFFFAOYSA-N
XLogP7.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.80
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze carbanide;1-(1-cyclopentylcyclobutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;zirconium(4+) with MolForge

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Related Compounds

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(5S,10R,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane
CID 142981610
1,1-di(cyclooctyl)cyclooctane
CID 23107007
1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methane
CID 159429380
(1-cyclopropylcyclopropyl)cyclopentane
CID 57169070
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
8,8-dimethoxy-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydro-1H-phenanthrene
CID 176883882
(2-cyclopropylcyclobutyl)cyclopentane
CID 54374966
5-cyclohexyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 59124996
(5R,8R,9R,10S,13R,14S,17R)-17-ethenyl-13-ethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 173330052
(8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 145133460

Frequently Asked Questions

What is the IUPAC name of carbanide;1-(1-cyclopentylcyclobutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;zirconium(4+)?
The IUPAC name of carbanide;1-(1-cyclopentylcyclobutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;zirconium(4+) (CID 162298132) is carbanide;1-(1-cyclopentylcyclobutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;zirconium(4+).
What is the SMILES notation for carbanide;1-(1-cyclopentylcyclobutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;zirconium(4+)?
The canonical SMILES for carbanide;1-(1-cyclopentylcyclobutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;zirconium(4+) is C1CCC2C(C1)CCC2C1(C2CCCC2)CCC1.[CH3-].[CH3-].[CH3-].[CH3-].[Zr+4].
What is the InChIKey of carbanide;1-(1-cyclopentylcyclobutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;zirconium(4+)?
The InChIKey is CDYCAKVJWCYKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30.4CH3.Zr/c1-4-9-16-14(6-1)10-11-17(16)18(12-5-13-18)15-7-2-3-8-15;;;;;/h14-17H,1-13H2;4*1H3;/q;4*-1;+4.
What are the key properties of carbanide;1-(1-cyclopentylcyclobutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;zirconium(4+)?
carbanide;1-(1-cyclopentylcyclobutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;zirconium(4+) has a molecular weight of 397.80 g/mol, XLogP of 7.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1-(1-cyclopentylcyclobutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;zirconium(4+) is sourced from PubChem (CID 162298132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).