benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylthiophene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride

C43H42Cl2SZr-2 — CID 87140513

IUPACbenzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylthiophene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.[C-]1=C(c2ccsc2)C=CC1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25.C13H10.C9H7S.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-8(3-1)9-5-6-10-7-9;;;/h7-13H,1-6H3;1-10H;1,3,5-7H,2H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyOAVFEDZPKGHAHD-UHFFFAOYSA-L
MW753.01 g/mol
LogP6.01
Rot. Bonds3

About benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylthiophene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride

benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylthiophene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride (PubChem CID 87140513) has the molecular formula C43H42Cl2SZr-2 and a molecular weight of 753.01 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylthiophene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylthiophene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
PubChem CID87140513
Molecular FormulaC43H42Cl2SZr-2
Molecular Weight753.01 g/mol
Exact Mass750.14
IUPAC Namebenzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylthiophene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.[C-]1=C(c2ccsc2)C=CC1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25.C13H10.C9H7S.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-8(3-1)9-5-6-10-7-9;;;/h7-13H,1-6H3;1-10H;1,3,5-7H,2H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyOAVFEDZPKGHAHD-UHFFFAOYSA-L
XLogP6.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.01
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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+);3-cyclopenta-1,4-dien-1-ylthiophene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylthiophene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride (CID 87140513) is benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylthiophene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylthiophene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylthiophene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride is CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.[C-]1=C(c2ccsc2)C=CC1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylthiophene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride?
The InChIKey is OAVFEDZPKGHAHD-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C13H10.C9H7S.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-8(3-1)9-5-6-10-7-9;;;/h7-13H,1-6H3;1-10H;1,3,5-7H,2H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylthiophene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride?
benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylthiophene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride has a molecular weight of 753.01 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylthiophene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87140513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).