carbanide;9-(2-cyclopentylpropan-2-yl)-2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluorene;dichlorozirconium(2+);ethane

C27H50Cl2Zr — CID 162282790

IUPACcarbanide;9-(2-cyclopentylpropan-2-yl)-2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluorene;dichlorozirconium(2+);ethane
SMILESCC.CC.CC(C)(C1CCCC1)C1C2C=CC=CC2C2CCCCC21.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C21H32.2C2H6.2CH3.2ClH.Zr/c1-21(2,15-9-3-4-10-15)20-18-13-7-5-11-16(18)17-12-6-8-14-19(17)20;2*1-2;;;;;/h5,7,11,13,15-20H,3-4,6,8-10,12,14H2,1-2H3;2*1-2H3;2*1H3;2*1H;/q;;;2*-1;;;+4/p-2
InChIKeyHCOITVDBLQBXSN-UHFFFAOYSA-L
MW536.83 g/mol
LogP10.33
Rot. Bonds2

About carbanide;9-(2-cyclopentylpropan-2-yl)-2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluorene;dichlorozirconium(2+);ethane

carbanide;9-(2-cyclopentylpropan-2-yl)-2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluorene;dichlorozirconium(2+);ethane (PubChem CID 162282790) has the molecular formula C27H50Cl2Zr and a molecular weight of 536.83 g/mol. Its IUPAC name is carbanide;9-(2-cyclopentylpropan-2-yl)-2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluorene;dichlorozirconium(2+);ethane.

Molecular Properties

Compound Namecarbanide;9-(2-cyclopentylpropan-2-yl)-2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluorene;dichlorozirconium(2+);ethane
PubChem CID162282790
Molecular FormulaC27H50Cl2Zr
Molecular Weight536.83 g/mol
Exact Mass534.23
IUPAC Namecarbanide;9-(2-cyclopentylpropan-2-yl)-2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluorene;dichlorozirconium(2+);ethane
SMILESCC.CC.CC(C)(C1CCCC1)C1C2C=CC=CC2C2CCCCC21.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C21H32.2C2H6.2CH3.2ClH.Zr/c1-21(2,15-9-3-4-10-15)20-18-13-7-5-11-16(18)17-12-6-8-14-19(17)20;2*1-2;;;;;/h5,7,11,13,15-20H,3-4,6,8-10,12,14H2,1-2H3;2*1-2H3;2*1H3;2*1H;/q;;;2*-1;;;+4/p-2
InChIKeyHCOITVDBLQBXSN-UHFFFAOYSA-L
XLogP10.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.83
LogP ≤ 510.33
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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Frequently Asked Questions

What is the IUPAC name of carbanide;9-(2-cyclopentylpropan-2-yl)-2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluorene;dichlorozirconium(2+);ethane?
The IUPAC name of carbanide;9-(2-cyclopentylpropan-2-yl)-2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluorene;dichlorozirconium(2+);ethane (CID 162282790) is carbanide;9-(2-cyclopentylpropan-2-yl)-2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluorene;dichlorozirconium(2+);ethane.
What is the SMILES notation for carbanide;9-(2-cyclopentylpropan-2-yl)-2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluorene;dichlorozirconium(2+);ethane?
The canonical SMILES for carbanide;9-(2-cyclopentylpropan-2-yl)-2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluorene;dichlorozirconium(2+);ethane is CC.CC.CC(C)(C1CCCC1)C1C2C=CC=CC2C2CCCCC21.Cl[Zr+2]Cl.[CH3-].[CH3-].
What is the InChIKey of carbanide;9-(2-cyclopentylpropan-2-yl)-2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluorene;dichlorozirconium(2+);ethane?
The InChIKey is HCOITVDBLQBXSN-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H32.2C2H6.2CH3.2ClH.Zr/c1-21(2,15-9-3-4-10-15)20-18-13-7-5-11-16(18)17-12-6-8-14-19(17)20;2*1-2;;;;;/h5,7,11,13,15-20H,3-4,6,8-10,12,14H2,1-2H3;2*1-2H3;2*1H3;2*1H;/q;;;2*-1;;;+4/p-2.
What are the key properties of carbanide;9-(2-cyclopentylpropan-2-yl)-2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluorene;dichlorozirconium(2+);ethane?
carbanide;9-(2-cyclopentylpropan-2-yl)-2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluorene;dichlorozirconium(2+);ethane has a molecular weight of 536.83 g/mol, XLogP of 10.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;9-(2-cyclopentylpropan-2-yl)-2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluorene;dichlorozirconium(2+);ethane is sourced from PubChem (CID 162282790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).