4-[bis(4-butylphenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-9H-fluoren-9-ide;zirconium(3+);dichloride

C49H57Cl2Zr — CID 87922113

IUPAC4-[bis(4-butylphenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-9H-fluoren-9-ide;zirconium(3+);dichloride
SMILESCCCCc1ccc(C(c2ccc(CCCC)cc2)=c2c(C(C)(C)C)c(C)c(C3=CC=CC3)c3c2=c2cc(C(C)(C)C)c(C)cc2=[C-]3)cc1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C49H57.2ClH.Zr/c1-11-13-17-34-21-25-37(26-22-34)44(38-27-23-35(24-28-38)18-14-12-2)46-45-40-31-42(48(5,6)7)32(3)29-39(40)30-41(45)43(36-19-15-16-20-36)33(4)47(46)49(8,9)10;;;/h15-16,19,21-29,31H,11-14,17-18,20H2,1-10H3;2*1H;/q-1;;;+3/p-2
InChIKeyQDPULQNFCKLXHU-UHFFFAOYSA-L
MW808.12 g/mol
LogP5.49
Rot. Bonds9

About 4-[bis(4-butylphenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-9H-fluoren-9-ide;zirconium(3+);dichloride

4-[bis(4-butylphenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-9H-fluoren-9-ide;zirconium(3+);dichloride (PubChem CID 87922113) has the molecular formula C49H57Cl2Zr and a molecular weight of 808.12 g/mol. Its IUPAC name is 4-[bis(4-butylphenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-9H-fluoren-9-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name4-[bis(4-butylphenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-9H-fluoren-9-ide;zirconium(3+);dichloride
PubChem CID87922113
Molecular FormulaC49H57Cl2Zr
Molecular Weight808.12 g/mol
Exact Mass805.29
IUPAC Name4-[bis(4-butylphenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-9H-fluoren-9-ide;zirconium(3+);dichloride
SMILESCCCCc1ccc(C(c2ccc(CCCC)cc2)=c2c(C(C)(C)C)c(C)c(C3=CC=CC3)c3c2=c2cc(C(C)(C)C)c(C)cc2=[C-]3)cc1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C49H57.2ClH.Zr/c1-11-13-17-34-21-25-37(26-22-34)44(38-27-23-35(24-28-38)18-14-12-2)46-45-40-31-42(48(5,6)7)32(3)29-39(40)30-41(45)43(36-19-15-16-20-36)33(4)47(46)49(8,9)10;;;/h15-16,19,21-29,31H,11-14,17-18,20H2,1-10H3;2*1H;/q-1;;;+3/p-2
InChIKeyQDPULQNFCKLXHU-UHFFFAOYSA-L
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.12
LogP ≤ 55.49
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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Related Compounds

2,7-ditert-butyl-3-[(4-butylphenyl)-(4-tert-butylphenyl)methylidene]-1-cyclopenta-1,3-dien-1-ylfluorene
CID 173216630
2-[bis(3-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride
CID 87922158
3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-cyclopentylidene-9H-fluoren-9-ide;zirconium(3+);dichloride
CID 87774448
4-[bis(4-chlorophenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-2,4-dien-1-yl-2,7-dimethylfluorene
CID 141234287
CID 173207621
CID 173207621
2-tert-butyl-4-pentylphenol
CID 19933254
[2-(4-butylbenzoyl)oxy-1,2-bis(4-tert-butylphenyl)ethenyl] 4-butylbenzoate
CID 138606475
2-tert-butyl-1,4-dimethylbenzene;pentane
CID 142249583
1-butyl-4-methylbenzene;formic acid
CID 177221373
4-butylbenzoic acid;zinc
CID 175174767
4-butyl-2-methylphenol
CID 10964856
CID 69445910
CID 69445910

Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-butylphenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-9H-fluoren-9-ide;zirconium(3+);dichloride?
The IUPAC name of 4-[bis(4-butylphenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-9H-fluoren-9-ide;zirconium(3+);dichloride (CID 87922113) is 4-[bis(4-butylphenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-9H-fluoren-9-ide;zirconium(3+);dichloride.
What is the SMILES notation for 4-[bis(4-butylphenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-9H-fluoren-9-ide;zirconium(3+);dichloride?
The canonical SMILES for 4-[bis(4-butylphenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-9H-fluoren-9-ide;zirconium(3+);dichloride is CCCCc1ccc(C(c2ccc(CCCC)cc2)=c2c(C(C)(C)C)c(C)c(C3=CC=CC3)c3c2=c2cc(C(C)(C)C)c(C)cc2=[C-]3)cc1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 4-[bis(4-butylphenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-9H-fluoren-9-ide;zirconium(3+);dichloride?
The InChIKey is QDPULQNFCKLXHU-UHFFFAOYSA-L. The full InChI is InChI=1S/C49H57.2ClH.Zr/c1-11-13-17-34-21-25-37(26-22-34)44(38-27-23-35(24-28-38)18-14-12-2)46-45-40-31-42(48(5,6)7)32(3)29-39(40)30-41(45)43(36-19-15-16-20-36)33(4)47(46)49(8,9)10;;;/h15-16,19,21-29,31H,11-14,17-18,20H2,1-10H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 4-[bis(4-butylphenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-9H-fluoren-9-ide;zirconium(3+);dichloride?
4-[bis(4-butylphenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-9H-fluoren-9-ide;zirconium(3+);dichloride has a molecular weight of 808.12 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-butylphenyl)methylidene]-3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-9H-fluoren-9-ide;zirconium(3+);dichloride is sourced from PubChem (CID 87922113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).