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

C52H47Cl2Zr — CID 87921965

IUPAC2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4-bis[(4-phenylphenyl)methylidene]-9H-fluoren-9-ide;zirconium(3+);dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1c(C3=CC=CC3)c(C(C)(C)C)c(=Cc3ccc(-c4ccccc4)cc3)c(=Cc3ccc(-c4ccccc4)cc3)c12.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C52H47.2ClH.Zr/c1-51(2,3)43-29-30-44-42(33-43)34-47-48(41-19-13-14-20-41)50(52(4,5)6)46(32-36-23-27-40(28-24-36)38-17-11-8-12-18-38)45(49(44)47)31-35-21-25-39(26-22-35)37-15-9-7-10-16-37;;;/h7-19,21-34H,20H2,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeyDAVQKEIHUYVXLH-UHFFFAOYSA-L
MW834.08 g/mol
LogP6.65
Rot. Bonds5

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

2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4-bis[(4-phenylphenyl)methylidene]-9H-fluoren-9-ide;zirconium(3+);dichloride (PubChem CID 87921965) has the molecular formula C52H47Cl2Zr and a molecular weight of 834.08 g/mol. Its IUPAC name is 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4-bis[(4-phenylphenyl)methylidene]-9H-fluoren-9-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4-bis[(4-phenylphenyl)methylidene]-9H-fluoren-9-ide;zirconium(3+);dichloride
PubChem CID87921965
Molecular FormulaC52H47Cl2Zr
Molecular Weight834.08 g/mol
Exact Mass831.21
IUPAC Name2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4-bis[(4-phenylphenyl)methylidene]-9H-fluoren-9-ide;zirconium(3+);dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1c(C3=CC=CC3)c(C(C)(C)C)c(=Cc3ccc(-c4ccccc4)cc3)c(=Cc3ccc(-c4ccccc4)cc3)c12.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C52H47.2ClH.Zr/c1-51(2,3)43-29-30-44-42(33-43)34-47-48(41-19-13-14-20-41)50(52(4,5)6)46(32-36-23-27-40(28-24-36)38-17-11-8-12-18-38)45(49(44)47)31-35-21-25-39(26-22-35)37-15-9-7-10-16-37;;;/h7-19,21-34H,20H2,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeyDAVQKEIHUYVXLH-UHFFFAOYSA-L
XLogP6.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.08
LogP ≤ 56.65
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

benzhydrylidenezirconium;(2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-trimethylsilyl-9H-fluoren-9-id-4-yl)-trimethylsilane
CID 173229403
2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-9-ide;zirconium(3+);dichloride
CID 87997323
benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-ethyl-9H-fluoren-9-ide
CID 173229691
benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4,5-triphenyl-9H-fluoren-9-ide
CID 173229568
CID 173294042
CID 173294042
benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-3,4-di(propan-2-yl)-9H-fluoren-9-ide;dichloride
CID 87109298
1-[(2-methylcyclohexa-2,4-dien-1-ylidene)methyl]-4-phenylbenzene
CID 141424828
CID 173294422
CID 173294422
CID 87936008
CID 87936008
6-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine
CID 59133377
cyclopenta-1,3-diene;cyclopentylmethylidenehafnium(2+);2,7-ditert-butyl-9H-fluoren-9-ide
CID 174105760
2,7-bis[4-(4-tert-butylphenyl)phenyl]-9,10-diphenylanthracene
CID 59745944

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4-bis[(4-phenylphenyl)methylidene]-9H-fluoren-9-ide;zirconium(3+);dichloride?
The IUPAC name of 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4-bis[(4-phenylphenyl)methylidene]-9H-fluoren-9-ide;zirconium(3+);dichloride (CID 87921965) is 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4-bis[(4-phenylphenyl)methylidene]-9H-fluoren-9-ide;zirconium(3+);dichloride.
What is the SMILES notation for 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4-bis[(4-phenylphenyl)methylidene]-9H-fluoren-9-ide;zirconium(3+);dichloride?
The canonical SMILES for 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4-bis[(4-phenylphenyl)methylidene]-9H-fluoren-9-ide;zirconium(3+);dichloride is CC(C)(C)c1ccc2c(c1)[cH-]c1c(C3=CC=CC3)c(C(C)(C)C)c(=Cc3ccc(-c4ccccc4)cc3)c(=Cc3ccc(-c4ccccc4)cc3)c12.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4-bis[(4-phenylphenyl)methylidene]-9H-fluoren-9-ide;zirconium(3+);dichloride?
The InChIKey is DAVQKEIHUYVXLH-UHFFFAOYSA-L. The full InChI is InChI=1S/C52H47.2ClH.Zr/c1-51(2,3)43-29-30-44-42(33-43)34-47-48(41-19-13-14-20-41)50(52(4,5)6)46(32-36-23-27-40(28-24-36)38-17-11-8-12-18-38)45(49(44)47)31-35-21-25-39(26-22-35)37-15-9-7-10-16-37;;;/h7-19,21-34H,20H2,1-6H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4-bis[(4-phenylphenyl)methylidene]-9H-fluoren-9-ide;zirconium(3+);dichloride?
2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4-bis[(4-phenylphenyl)methylidene]-9H-fluoren-9-ide;zirconium(3+);dichloride has a molecular weight of 834.08 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3,4-bis[(4-phenylphenyl)methylidene]-9H-fluoren-9-ide;zirconium(3+);dichloride is sourced from PubChem (CID 87921965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).