benzhydrylidenezirconium;(2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-trimethylsilyl-9H-fluoren-9-id-4-yl)-trimethylsilane

C45H55Si2Zr- — CID 173229403

IUPACbenzhydrylidenezirconium;(2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-trimethylsilyl-9H-fluoren-9-id-4-yl)-trimethylsilane
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1c(C3=CC=CC3)c(C(C)(C)C)c([Si](C)(C)C)c([Si](C)(C)C)c12.[Zr]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H45Si2.C13H10.Zr/c1-31(2,3)23-17-18-24-22(19-23)20-25-26(21-15-13-14-16-21)28(32(4,5)6)30(34(10,11)12)29(27(24)25)33(7,8)9;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;/h13-15,17-20H,16H2,1-12H3;1-10H;/q-1;;
InChIKeyXDFYLPRPQMPNLN-UHFFFAOYSA-N
MW743.33 g/mol
LogP11.54
Rot. Bonds5

About benzhydrylidenezirconium;(2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-trimethylsilyl-9H-fluoren-9-id-4-yl)-trimethylsilane

benzhydrylidenezirconium;(2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-trimethylsilyl-9H-fluoren-9-id-4-yl)-trimethylsilane (PubChem CID 173229403) has the molecular formula C45H55Si2Zr- and a molecular weight of 743.33 g/mol. Its IUPAC name is benzhydrylidenezirconium;(2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-trimethylsilyl-9H-fluoren-9-id-4-yl)-trimethylsilane.

Molecular Properties

Compound Namebenzhydrylidenezirconium;(2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-trimethylsilyl-9H-fluoren-9-id-4-yl)-trimethylsilane
PubChem CID173229403
Molecular FormulaC45H55Si2Zr-
Molecular Weight743.33 g/mol
Exact Mass741.29
IUPAC Namebenzhydrylidenezirconium;(2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-trimethylsilyl-9H-fluoren-9-id-4-yl)-trimethylsilane
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1c(C3=CC=CC3)c(C(C)(C)C)c([Si](C)(C)C)c([Si](C)(C)C)c12.[Zr]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H45Si2.C13H10.Zr/c1-31(2,3)23-17-18-24-22(19-23)20-25-26(21-15-13-14-16-21)28(32(4,5)6)30(34(10,11)12)29(27(24)25)33(7,8)9;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;/h13-15,17-20H,16H2,1-12H3;1-10H;/q-1;;
InChIKeyXDFYLPRPQMPNLN-UHFFFAOYSA-N
XLogP11.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.33
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzhydrylidenezirconium;(2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-trimethylsilyl-9H-fluoren-9-id-4-yl)-trimethylsilane?
The IUPAC name of benzhydrylidenezirconium;(2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-trimethylsilyl-9H-fluoren-9-id-4-yl)-trimethylsilane (CID 173229403) is benzhydrylidenezirconium;(2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-trimethylsilyl-9H-fluoren-9-id-4-yl)-trimethylsilane.
What is the SMILES notation for benzhydrylidenezirconium;(2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-trimethylsilyl-9H-fluoren-9-id-4-yl)-trimethylsilane?
The canonical SMILES for benzhydrylidenezirconium;(2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-trimethylsilyl-9H-fluoren-9-id-4-yl)-trimethylsilane is CC(C)(C)c1ccc2c(c1)[cH-]c1c(C3=CC=CC3)c(C(C)(C)C)c([Si](C)(C)C)c([Si](C)(C)C)c12.[Zr]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium;(2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-trimethylsilyl-9H-fluoren-9-id-4-yl)-trimethylsilane?
The InChIKey is XDFYLPRPQMPNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45Si2.C13H10.Zr/c1-31(2,3)23-17-18-24-22(19-23)20-25-26(21-15-13-14-16-21)28(32(4,5)6)30(34(10,11)12)29(27(24)25)33(7,8)9;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;/h13-15,17-20H,16H2,1-12H3;1-10H;/q-1;;.
What are the key properties of benzhydrylidenezirconium;(2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-trimethylsilyl-9H-fluoren-9-id-4-yl)-trimethylsilane?
benzhydrylidenezirconium;(2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-trimethylsilyl-9H-fluoren-9-id-4-yl)-trimethylsilane has a molecular weight of 743.33 g/mol, XLogP of 11.54, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium;(2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-trimethylsilyl-9H-fluoren-9-id-4-yl)-trimethylsilane is sourced from PubChem (CID 173229403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).