[(3-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide

C51H47ClZr — CID 87678802

IUPAC[(3-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide
SMILESCC(C)(C)c1cc2c(cc1-c1ccccc1)[cH-]c1cc(-c3ccccc3)c(C(C)(C)C)cc12.Clc1cccc(C(=[Zr+2])c2ccccc2)c1.[C-]1=CC=CC1
InChIInChI=1S/C33H33.C13H9Cl.C5H5.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;14-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11;1-2-4-5-3-1;/h7-21H,1-6H3;1-8,10H;1-3H,4H2;/q-1;;-1;+2
InChIKeyNGTDNMDOESGAMF-UHFFFAOYSA-N
MW786.61 g/mol
LogP14.40
Rot. Bonds4

About [(3-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide

[(3-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide (PubChem CID 87678802) has the molecular formula C51H47ClZr and a molecular weight of 786.61 g/mol. Its IUPAC name is [(3-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide.

Molecular Properties

Compound Name[(3-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide
PubChem CID87678802
Molecular FormulaC51H47ClZr
Molecular Weight786.61 g/mol
Exact Mass784.24
IUPAC Name[(3-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide
SMILESCC(C)(C)c1cc2c(cc1-c1ccccc1)[cH-]c1cc(-c3ccccc3)c(C(C)(C)C)cc12.Clc1cccc(C(=[Zr+2])c2ccccc2)c1.[C-]1=CC=CC1
InChIInChI=1S/C33H33.C13H9Cl.C5H5.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;14-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11;1-2-4-5-3-1;/h7-21H,1-6H3;1-8,10H;1-3H,4H2;/q-1;;-1;+2
InChIKeyNGTDNMDOESGAMF-UHFFFAOYSA-N
XLogP14.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.61
LogP ≤ 514.40
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 [(3-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide?
The IUPAC name of [(3-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide (CID 87678802) is [(3-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide.
What is the SMILES notation for [(3-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide?
The canonical SMILES for [(3-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide is CC(C)(C)c1cc2c(cc1-c1ccccc1)[cH-]c1cc(-c3ccccc3)c(C(C)(C)C)cc12.Clc1cccc(C(=[Zr+2])c2ccccc2)c1.[C-]1=CC=CC1.
What is the InChIKey of [(3-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide?
The InChIKey is NGTDNMDOESGAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33.C13H9Cl.C5H5.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;14-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11;1-2-4-5-3-1;/h7-21H,1-6H3;1-8,10H;1-3H,4H2;/q-1;;-1;+2.
What are the key properties of [(3-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide?
[(3-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide has a molecular weight of 786.61 g/mol, XLogP of 14.40, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide is sourced from PubChem (CID 87678802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).