benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene

C46H46Zr — CID 140511480

IUPACbenzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC1[C-]=CC(c2ccccc2)=C1.[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25.C13H10.C12H11.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;1-10-7-8-12(9-10)11-5-3-2-4-6-11;/h7,9-10,12-13H,11H2,1-6H3;1-10H;2-6,8-10H,1H3;/q-1;;-1;+2
InChIKeyJXSZFJNVFURMPK-UHFFFAOYSA-N
MW690.10 g/mol
LogP11.53
Rot. Bonds3

About benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene

benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene (PubChem CID 140511480) has the molecular formula C46H46Zr and a molecular weight of 690.10 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene
PubChem CID140511480
Molecular FormulaC46H46Zr
Molecular Weight690.10 g/mol
Exact Mass688.26
IUPAC Namebenzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC1[C-]=CC(c2ccccc2)=C1.[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25.C13H10.C12H11.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;1-10-7-8-12(9-10)11-5-3-2-4-6-11;/h7,9-10,12-13H,11H2,1-6H3;1-10H;2-6,8-10H,1H3;/q-1;;-1;+2
InChIKeyJXSZFJNVFURMPK-UHFFFAOYSA-N
XLogP11.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.10
LogP ≤ 511.53
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+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene?
The IUPAC name of benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene (CID 140511480) is benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene.
What is the SMILES notation for benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene?
The canonical SMILES for benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene is CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC1[C-]=CC(c2ccccc2)=C1.[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene?
The InChIKey is JXSZFJNVFURMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C13H10.C12H11.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;1-10-7-8-12(9-10)11-5-3-2-4-6-11;/h7,9-10,12-13H,11H2,1-6H3;1-10H;2-6,8-10H,1H3;/q-1;;-1;+2.
What are the key properties of benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene?
benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene has a molecular weight of 690.10 g/mol, XLogP of 11.53, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene is sourced from PubChem (CID 140511480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).