benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-3,4-di(propan-2-yl)-9H-fluoren-9-ide;dichloride

C41H43Cl2Zr- — CID 87109298

IUPACbenzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-3,4-di(propan-2-yl)-9H-fluoren-9-ide;dichloride
SMILESCCc1ccc2c(c1)[cH-]c1c(C3=CC=CC3)c(CC)c(C(C)C)c(C(C)C)c12.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33.C13H10.2ClH.Zr/c1-7-19-13-14-23-21(15-19)16-24-27(20-11-9-10-12-20)22(8-2)25(17(3)4)26(18(5)6)28(23)24;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h9-11,13-18H,7-8,12H2,1-6H3;1-10H;2*1H;/q-1;;;;+2/p-2
InChIKeyPBARXTWUSJDIMH-UHFFFAOYSA-L
MW697.93 g/mol
LogP5.24
Rot. Bonds7

About benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-3,4-di(propan-2-yl)-9H-fluoren-9-ide;dichloride

benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-3,4-di(propan-2-yl)-9H-fluoren-9-ide;dichloride (PubChem CID 87109298) has the molecular formula C41H43Cl2Zr- and a molecular weight of 697.93 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-3,4-di(propan-2-yl)-9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-3,4-di(propan-2-yl)-9H-fluoren-9-ide;dichloride
PubChem CID87109298
Molecular FormulaC41H43Cl2Zr-
Molecular Weight697.93 g/mol
Exact Mass695.18
IUPAC Namebenzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-3,4-di(propan-2-yl)-9H-fluoren-9-ide;dichloride
SMILESCCc1ccc2c(c1)[cH-]c1c(C3=CC=CC3)c(CC)c(C(C)C)c(C(C)C)c12.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33.C13H10.2ClH.Zr/c1-7-19-13-14-23-21(15-19)16-24-27(20-11-9-10-12-20)22(8-2)25(17(3)4)26(18(5)6)28(23)24;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h9-11,13-18H,7-8,12H2,1-6H3;1-10H;2*1H;/q-1;;;;+2/p-2
InChIKeyPBARXTWUSJDIMH-UHFFFAOYSA-L
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.93
LogP ≤ 55.24
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 benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-3,4-di(propan-2-yl)-9H-fluoren-9-ide;dichloride?
The IUPAC name of 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) is benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-3,4-di(propan-2-yl)-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-3,4-di(propan-2-yl)-9H-fluoren-9-ide;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-3,4-di(propan-2-yl)-9H-fluoren-9-ide;dichloride is CCc1ccc2c(c1)[cH-]c1c(C3=CC=CC3)c(CC)c(C(C)C)c(C(C)C)c12.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-3,4-di(propan-2-yl)-9H-fluoren-9-ide;dichloride?
The InChIKey is PBARXTWUSJDIMH-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H33.C13H10.2ClH.Zr/c1-7-19-13-14-23-21(15-19)16-24-27(20-11-9-10-12-20)22(8-2)25(17(3)4)26(18(5)6)28(23)24;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h9-11,13-18H,7-8,12H2,1-6H3;1-10H;2*1H;/q-1;;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-3,4-di(propan-2-yl)-9H-fluoren-9-ide;dichloride?
benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-3,4-di(propan-2-yl)-9H-fluoren-9-ide;dichloride has a molecular weight of 697.93 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-diethyl-3,4-di(propan-2-yl)-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87109298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).