carbanide;cyclopenta-1,3-diene;[cyclopentyl-[3,5-di(propan-2-yl)phenyl]methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide

C46H62Zr-4 — CID 174060379

About carbanide;cyclopenta-1,3-diene;[cyclopentyl-[3,5-di(propan-2-yl)phenyl]methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide

carbanide;cyclopenta-1,3-diene;[cyclopentyl-[3,5-di(propan-2-yl)phenyl]methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide (PubChem CID 174060379) has the molecular formula C46H62Zr-4 and a molecular weight of 706.23 g/mol. Its IUPAC name is carbanide;cyclopenta-1,3-diene;[cyclopentyl-[3,5-di(propan-2-yl)phenyl]methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide.

Molecular Properties

• Compound Name: carbanide;cyclopenta-1,3-diene;[cyclopentyl-[3,5-di(propan-2-yl)phenyl]methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide
• PubChem CID: 174060379
• Molecular Formula: C46H62Zr-4
• Molecular Weight: 706.23 g/mol
• Exact Mass: 704.39
• IUPAC Name: carbanide;cyclopenta-1,3-diene;[cyclopentyl-[3,5-di(propan-2-yl)phenyl]methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide
• SMILES: CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC(C)c1cc(C(=[Zr])C2CCCC2)cc(C(C)C)c1.[CH3-].[CH3-].c1cc[cH-]c1
• InChI: InChI=1S/C21H25.C18H26.C5H5.2CH3.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-13(2)17-10-16(9-15-7-5-6-8-15)11-18(12-17)14(3)4;1-2-4-5-3-1;;;/h7-13H,1-6H3;10-15H,5-8H2,1-4H3;1-5H;2*1H3;/q-1;;3*-1
• InChIKey: JVUVKMJPEHXZAI-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.23
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanide;cyclopenta-1,3-diene;[cyclopentyl-[3,5-di(propan-2-yl)phenyl]methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide?

The IUPAC name of carbanide;cyclopenta-1,3-diene;[cyclopentyl-[3,5-di(propan-2-yl)phenyl]methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide (CID 174060379) is carbanide;cyclopenta-1,3-diene;[cyclopentyl-[3,5-di(propan-2-yl)phenyl]methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide.

What is the SMILES notation for carbanide;cyclopenta-1,3-diene;[cyclopentyl-[3,5-di(propan-2-yl)phenyl]methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide?

The canonical SMILES for carbanide;cyclopenta-1,3-diene;[cyclopentyl-[3,5-di(propan-2-yl)phenyl]methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC(C)c1cc(C(=[Zr])C2CCCC2)cc(C(C)C)c1.[CH3-].[CH3-].c1cc[cH-]c1.

What is the InChIKey of carbanide;cyclopenta-1,3-diene;[cyclopentyl-[3,5-di(propan-2-yl)phenyl]methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide?

The InChIKey is JVUVKMJPEHXZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C18H26.C5H5.2CH3.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-13(2)17-10-16(9-15-7-5-6-8-15)11-18(12-17)14(3)4;1-2-4-5-3-1;;;/h7-13H,1-6H3;10-15H,5-8H2,1-4H3;1-5H;2*1H3;/q-1;;3*-1;.

What are the key properties of carbanide;cyclopenta-1,3-diene;[cyclopentyl-[3,5-di(propan-2-yl)phenyl]methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide?

carbanide;cyclopenta-1,3-diene;[cyclopentyl-[3,5-di(propan-2-yl)phenyl]methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide has a molecular weight of 706.23 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;cyclopenta-1,3-diene;[cyclopentyl-[3,5-di(propan-2-yl)phenyl]methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide is sourced from PubChem (CID 174060379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).