bis(tert-butylcyclopentane);5,11-ditert-butyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;iron(2+)

C42H66Fe — CID 162278998

IUPACbis(tert-butylcyclopentane);5,11-ditert-butyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;iron(2+)
SMILESCC(C)(C)C1[CH-]CCC1.CC(C)(C)C1[CH-]CCC1.CC(C)(C)c1cc2ccc1CCc1ccc(c(C(C)(C)C)c1)CC2.[Fe+2]
InChIInChI=1S/C24H32.2C9H17.Fe/c1-23(2,3)21-15-17-7-11-19(21)13-9-18-8-12-20(14-10-17)22(16-18)24(4,5)6;2*1-9(2,3)8-6-4-5-7-8;/h7-8,11-12,15-16H,9-10,13-14H2,1-6H3;2*6,8H,4-5,7H2,1-3H3;/q;2*-1;+2
InChIKeyGMSPFDJXCKTZFR-UHFFFAOYSA-N
MW626.84 g/mol
LogP12.24
Rot. Bonds

About bis(tert-butylcyclopentane);5,11-ditert-butyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;iron(2+)

bis(tert-butylcyclopentane);5,11-ditert-butyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;iron(2+) (PubChem CID 162278998) has the molecular formula C42H66Fe and a molecular weight of 626.84 g/mol. Its IUPAC name is bis(tert-butylcyclopentane);5,11-ditert-butyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;iron(2+).

Molecular Properties

Compound Namebis(tert-butylcyclopentane);5,11-ditert-butyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;iron(2+)
PubChem CID162278998
Molecular FormulaC42H66Fe
Molecular Weight626.84 g/mol
Exact Mass626.45
IUPAC Namebis(tert-butylcyclopentane);5,11-ditert-butyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;iron(2+)
SMILESCC(C)(C)C1[CH-]CCC1.CC(C)(C)C1[CH-]CCC1.CC(C)(C)c1cc2ccc1CCc1ccc(c(C(C)(C)C)c1)CC2.[Fe+2]
InChIInChI=1S/C24H32.2C9H17.Fe/c1-23(2,3)21-15-17-7-11-19(21)13-9-18-8-12-20(14-10-17)22(16-18)24(4,5)6;2*1-9(2,3)8-6-4-5-7-8;/h7-8,11-12,15-16H,9-10,13-14H2,1-6H3;2*6,8H,4-5,7H2,1-3H3;/q;2*-1;+2
InChIKeyGMSPFDJXCKTZFR-UHFFFAOYSA-N
XLogP12.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.84
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(tert-butylcyclopentane);5,11-ditert-butyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;iron(2+)?
The IUPAC name of bis(tert-butylcyclopentane);5,11-ditert-butyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;iron(2+) (CID 162278998) is bis(tert-butylcyclopentane);5,11-ditert-butyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;iron(2+).
What is the SMILES notation for bis(tert-butylcyclopentane);5,11-ditert-butyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;iron(2+)?
The canonical SMILES for bis(tert-butylcyclopentane);5,11-ditert-butyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;iron(2+) is CC(C)(C)C1[CH-]CCC1.CC(C)(C)C1[CH-]CCC1.CC(C)(C)c1cc2ccc1CCc1ccc(c(C(C)(C)C)c1)CC2.[Fe+2].
What is the InChIKey of bis(tert-butylcyclopentane);5,11-ditert-butyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;iron(2+)?
The InChIKey is GMSPFDJXCKTZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32.2C9H17.Fe/c1-23(2,3)21-15-17-7-11-19(21)13-9-18-8-12-20(14-10-17)22(16-18)24(4,5)6;2*1-9(2,3)8-6-4-5-7-8;/h7-8,11-12,15-16H,9-10,13-14H2,1-6H3;2*6,8H,4-5,7H2,1-3H3;/q;2*-1;+2.
What are the key properties of bis(tert-butylcyclopentane);5,11-ditert-butyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;iron(2+)?
bis(tert-butylcyclopentane);5,11-ditert-butyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;iron(2+) has a molecular weight of 626.84 g/mol, XLogP of 12.24, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butylcyclopentane);5,11-ditert-butyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;iron(2+) is sourced from PubChem (CID 162278998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).