carbanide;2,7-ditert-butyl-9-(1-cyclopentylcyclohexyl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;zirconium(4+)

C34H54Zr+2 — CID 23281341

IUPACcarbanide;2,7-ditert-butyl-9-(1-cyclopentylcyclohexyl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;zirconium(4+)
SMILESCC(C)(C)C1=CC2C(C=C1)C1C=CC(C(C)(C)C)=CC1C2C1(C2CCCC2)CCCCC1.[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/C32H48.2CH3.Zr/c1-30(2,3)23-14-16-25-26-17-15-24(31(4,5)6)21-28(26)29(27(25)20-23)32(18-10-7-11-19-32)22-12-8-9-13-22;;;/h14-17,20-22,25-29H,7-13,18-19H2,1-6H3;2*1H3;/q;2*-1;+4
InChIKeyFXSLJYNXEWOZGB-UHFFFAOYSA-N
MW554.03 g/mol
LogP10.20
Rot. Bonds2

About carbanide;2,7-ditert-butyl-9-(1-cyclopentylcyclohexyl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;zirconium(4+)

carbanide;2,7-ditert-butyl-9-(1-cyclopentylcyclohexyl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;zirconium(4+) (PubChem CID 23281341) has the molecular formula C34H54Zr+2 and a molecular weight of 554.03 g/mol. Its IUPAC name is carbanide;2,7-ditert-butyl-9-(1-cyclopentylcyclohexyl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;zirconium(4+).

Molecular Properties

Compound Namecarbanide;2,7-ditert-butyl-9-(1-cyclopentylcyclohexyl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;zirconium(4+)
PubChem CID23281341
Molecular FormulaC34H54Zr+2
Molecular Weight554.03 g/mol
Exact Mass552.33
IUPAC Namecarbanide;2,7-ditert-butyl-9-(1-cyclopentylcyclohexyl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;zirconium(4+)
SMILESCC(C)(C)C1=CC2C(C=C1)C1C=CC(C(C)(C)C)=CC1C2C1(C2CCCC2)CCCCC1.[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/C32H48.2CH3.Zr/c1-30(2,3)23-14-16-25-26-17-15-24(31(4,5)6)21-28(26)29(27(25)20-23)32(18-10-7-11-19-32)22-12-8-9-13-22;;;/h14-17,20-22,25-29H,7-13,18-19H2,1-6H3;2*1H3;/q;2*-1;+4
InChIKeyFXSLJYNXEWOZGB-UHFFFAOYSA-N
XLogP10.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.03
LogP ≤ 510.20
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;2,7-ditert-butyl-9-(1-cyclopentylcyclohexyl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;zirconium(4+)?
The IUPAC name of carbanide;2,7-ditert-butyl-9-(1-cyclopentylcyclohexyl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;zirconium(4+) (CID 23281341) is carbanide;2,7-ditert-butyl-9-(1-cyclopentylcyclohexyl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;zirconium(4+).
What is the SMILES notation for carbanide;2,7-ditert-butyl-9-(1-cyclopentylcyclohexyl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;zirconium(4+)?
The canonical SMILES for carbanide;2,7-ditert-butyl-9-(1-cyclopentylcyclohexyl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;zirconium(4+) is CC(C)(C)C1=CC2C(C=C1)C1C=CC(C(C)(C)C)=CC1C2C1(C2CCCC2)CCCCC1.[CH3-].[CH3-].[Zr+4].
What is the InChIKey of carbanide;2,7-ditert-butyl-9-(1-cyclopentylcyclohexyl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;zirconium(4+)?
The InChIKey is FXSLJYNXEWOZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48.2CH3.Zr/c1-30(2,3)23-14-16-25-26-17-15-24(31(4,5)6)21-28(26)29(27(25)20-23)32(18-10-7-11-19-32)22-12-8-9-13-22;;;/h14-17,20-22,25-29H,7-13,18-19H2,1-6H3;2*1H3;/q;2*-1;+4.
What are the key properties of carbanide;2,7-ditert-butyl-9-(1-cyclopentylcyclohexyl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;zirconium(4+)?
carbanide;2,7-ditert-butyl-9-(1-cyclopentylcyclohexyl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;zirconium(4+) has a molecular weight of 554.03 g/mol, XLogP of 10.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2,7-ditert-butyl-9-(1-cyclopentylcyclohexyl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;zirconium(4+) is sourced from PubChem (CID 23281341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).