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

C51H39Cl2Zr- — CID 87110047

IUPACbenzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-2,3,4-triphenyl-9H-fluoren-9-ide;dichloride
SMILESCc1ccc2c(c1)=[C-]C1=C(C3=CC=CC3)C(C)(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)C=21.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H29.C13H10.2ClH.Zr/c1-26-22-23-32-30(24-26)25-33-35(32)34(27-14-6-3-7-15-27)37(29-16-8-4-9-17-29)38(2,31-20-10-5-11-21-31)36(33)28-18-12-13-19-28;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h3-18,20-24H,19H2,1-2H3;1-10H;2*1H;/q-1;;;;+2/p-2
InChIKeyRXPZNDYWLGMCNN-UHFFFAOYSA-L
MW814.00 g/mol
LogP4.39
Rot. Bonds6

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

benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-2,3,4-triphenyl-9H-fluoren-9-ide;dichloride (PubChem CID 87110047) has the molecular formula C51H39Cl2Zr- and a molecular weight of 814.00 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-2,3,4-triphenyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-2,3,4-triphenyl-9H-fluoren-9-ide;dichloride
PubChem CID87110047
Molecular FormulaC51H39Cl2Zr-
Molecular Weight814.00 g/mol
Exact Mass811.15
IUPAC Namebenzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-2,3,4-triphenyl-9H-fluoren-9-ide;dichloride
SMILESCc1ccc2c(c1)=[C-]C1=C(C3=CC=CC3)C(C)(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)C=21.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H29.C13H10.2ClH.Zr/c1-26-22-23-32-30(24-26)25-33-35(32)34(27-14-6-3-7-15-27)37(29-16-8-4-9-17-29)38(2,31-20-10-5-11-21-31)36(33)28-18-12-13-19-28;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h3-18,20-24H,19H2,1-2H3;1-10H;2*1H;/q-1;;;;+2/p-2
InChIKeyRXPZNDYWLGMCNN-UHFFFAOYSA-L
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500814.00
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'stilbene', '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-dimethyl-2,3,4-triphenyl-9H-fluoren-9-ide;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-2,3,4-triphenyl-9H-fluoren-9-ide;dichloride (CID 87110047) is benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-2,3,4-triphenyl-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-2,3,4-triphenyl-9H-fluoren-9-ide;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-2,3,4-triphenyl-9H-fluoren-9-ide;dichloride is Cc1ccc2c(c1)=[C-]C1=C(C3=CC=CC3)C(C)(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)C=21.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-2,3,4-triphenyl-9H-fluoren-9-ide;dichloride?
The InChIKey is RXPZNDYWLGMCNN-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H29.C13H10.2ClH.Zr/c1-26-22-23-32-30(24-26)25-33-35(32)34(27-14-6-3-7-15-27)37(29-16-8-4-9-17-29)38(2,31-20-10-5-11-21-31)36(33)28-18-12-13-19-28;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h3-18,20-24H,19H2,1-2H3;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-dimethyl-2,3,4-triphenyl-9H-fluoren-9-ide;dichloride?
benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,7-dimethyl-2,3,4-triphenyl-9H-fluoren-9-ide;dichloride has a molecular weight of 814.00 g/mol, XLogP of 4.39, 6 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-dimethyl-2,3,4-triphenyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87110047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).