benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4,5-triphenyl-9H-fluoren-9-ide

C57H51Zr- — CID 173229568

IUPACbenzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4,5-triphenyl-9H-fluoren-9-ide
SMILESCC(C)(C)c1cc(-c2ccccc2)c2c(c1)[cH-]c1c(C3=CC=CC3)c(C(C)(C)C)c(-c3ccccc3)c(-c3ccccc3)c12.[Zr]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H41.C13H10.Zr/c1-43(2,3)34-26-33-27-36-38(30-24-16-17-25-30)42(44(4,5)6)40(32-22-14-9-15-23-32)39(31-20-12-8-13-21-31)41(36)37(33)35(28-34)29-18-10-7-11-19-29;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;/h7-24,26-28H,25H2,1-6H3;1-10H;/q-1;;
InChIKeySUSLCZONZSMWQR-UHFFFAOYSA-N
MW827.26 g/mol
LogP15.45
Rot. Bonds6

About benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4,5-triphenyl-9H-fluoren-9-ide

benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4,5-triphenyl-9H-fluoren-9-ide (PubChem CID 173229568) has the molecular formula C57H51Zr- and a molecular weight of 827.26 g/mol. Its IUPAC name is benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4,5-triphenyl-9H-fluoren-9-ide.

Molecular Properties

Compound Namebenzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4,5-triphenyl-9H-fluoren-9-ide
PubChem CID173229568
Molecular FormulaC57H51Zr-
Molecular Weight827.26 g/mol
Exact Mass825.30
IUPAC Namebenzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4,5-triphenyl-9H-fluoren-9-ide
SMILESCC(C)(C)c1cc(-c2ccccc2)c2c(c1)[cH-]c1c(C3=CC=CC3)c(C(C)(C)C)c(-c3ccccc3)c(-c3ccccc3)c12.[Zr]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H41.C13H10.Zr/c1-43(2,3)34-26-33-27-36-38(30-24-16-17-25-30)42(44(4,5)6)40(32-22-14-9-15-23-32)39(31-20-12-8-13-21-31)41(36)37(33)35(28-34)29-18-10-7-11-19-29;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;/h7-24,26-28H,25H2,1-6H3;1-10H;/q-1;;
InChIKeySUSLCZONZSMWQR-UHFFFAOYSA-N
XLogP15.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.26
LogP ≤ 515.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4,5-triphenyl-9H-fluoren-9-ide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4,5-triphenyl-9H-fluoren-9-ide?
The IUPAC name of benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4,5-triphenyl-9H-fluoren-9-ide (CID 173229568) is benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4,5-triphenyl-9H-fluoren-9-ide.
What is the SMILES notation for benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4,5-triphenyl-9H-fluoren-9-ide?
The canonical SMILES for benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4,5-triphenyl-9H-fluoren-9-ide is CC(C)(C)c1cc(-c2ccccc2)c2c(c1)[cH-]c1c(C3=CC=CC3)c(C(C)(C)C)c(-c3ccccc3)c(-c3ccccc3)c12.[Zr]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4,5-triphenyl-9H-fluoren-9-ide?
The InChIKey is SUSLCZONZSMWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41.C13H10.Zr/c1-43(2,3)34-26-33-27-36-38(30-24-16-17-25-30)42(44(4,5)6)40(32-22-14-9-15-23-32)39(31-20-12-8-13-21-31)41(36)37(33)35(28-34)29-18-10-7-11-19-29;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;/h7-24,26-28H,25H2,1-6H3;1-10H;/q-1;;.
What are the key properties of benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4,5-triphenyl-9H-fluoren-9-ide?
benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4,5-triphenyl-9H-fluoren-9-ide has a molecular weight of 827.26 g/mol, XLogP of 15.45, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4,5-triphenyl-9H-fluoren-9-ide is sourced from PubChem (CID 173229568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).