di(propan-2-ylidene)zirconium;1-(3-methyl-5-phenylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide

C31H31Zr- — CID 173239679

IUPACdi(propan-2-ylidene)zirconium;1-(3-methyl-5-phenylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide
SMILESCC(C)=[Zr]=C(C)C.CC1=CC(c2ccccc2)C(c2cccc3c2[cH-]c2ccccc23)=C1
InChIInChI=1S/C25H19.2C3H6.Zr/c1-17-14-23(18-8-3-2-4-9-18)24(15-17)22-13-7-12-21-20-11-6-5-10-19(20)16-25(21)22;2*1-3-2;/h2-16,23H,1H3;2*1-2H3;/q-1;;;
InChIKeyWODBOWOCFOALMN-UHFFFAOYSA-N
MW494.81 g/mol
LogP8.33
Rot. Bonds2

About di(propan-2-ylidene)zirconium;1-(3-methyl-5-phenylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide

di(propan-2-ylidene)zirconium;1-(3-methyl-5-phenylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide (PubChem CID 173239679) has the molecular formula C31H31Zr- and a molecular weight of 494.81 g/mol. Its IUPAC name is di(propan-2-ylidene)zirconium;1-(3-methyl-5-phenylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide.

Molecular Properties

Compound Namedi(propan-2-ylidene)zirconium;1-(3-methyl-5-phenylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide
PubChem CID173239679
Molecular FormulaC31H31Zr-
Molecular Weight494.81 g/mol
Exact Mass493.15
IUPAC Namedi(propan-2-ylidene)zirconium;1-(3-methyl-5-phenylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide
SMILESCC(C)=[Zr]=C(C)C.CC1=CC(c2ccccc2)C(c2cccc3c2[cH-]c2ccccc23)=C1
InChIInChI=1S/C25H19.2C3H6.Zr/c1-17-14-23(18-8-3-2-4-9-18)24(15-17)22-13-7-12-21-20-11-6-5-10-19(20)16-25(21)22;2*1-3-2;/h2-16,23H,1H3;2*1-2H3;/q-1;;;
InChIKeyWODBOWOCFOALMN-UHFFFAOYSA-N
XLogP8.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.81
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze di(propan-2-ylidene)zirconium;1-(3-methyl-5-phenylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide with MolForge

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Related Compounds

1-(2-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride
CID 87394466
[4-(9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]-trimethylsilane;propan-2-ylidenehafnium(2+);dichloride
CID 22375891
CID 173115511
CID 173115511
CID 87936488
CID 87936488
cyclopenta-1,3-diene;di(propan-2-ylidene)zirconium;9H-fluoren-9-ide
CID 173276833
CID 173060796
CID 173060796
CID 173060777
CID 173060777
2-[[1-(9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy-trimethylsilane;propan-2-ylidenezirconium(2+);dichloride
CID 87935870
lithium 1,2-dimethyl-9H-fluoren-9-ide
CID 175514215
benzhydrylidenezirconium(2+);1-(3-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;dichloride
CID 87161796
CID 173237152
CID 173237152
[1-(9H-fluoren-9-id-1-yl)-3-methoxy-1H-inden-2-yl]oxy-trimethylsilane;propan-2-ylidenezirconium(2+);dichloride
CID 87935893

Frequently Asked Questions

What is the IUPAC name of di(propan-2-ylidene)zirconium;1-(3-methyl-5-phenylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide?
The IUPAC name of di(propan-2-ylidene)zirconium;1-(3-methyl-5-phenylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide (CID 173239679) is di(propan-2-ylidene)zirconium;1-(3-methyl-5-phenylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide.
What is the SMILES notation for di(propan-2-ylidene)zirconium;1-(3-methyl-5-phenylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide?
The canonical SMILES for di(propan-2-ylidene)zirconium;1-(3-methyl-5-phenylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide is CC(C)=[Zr]=C(C)C.CC1=CC(c2ccccc2)C(c2cccc3c2[cH-]c2ccccc23)=C1.
What is the InChIKey of di(propan-2-ylidene)zirconium;1-(3-methyl-5-phenylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide?
The InChIKey is WODBOWOCFOALMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19.2C3H6.Zr/c1-17-14-23(18-8-3-2-4-9-18)24(15-17)22-13-7-12-21-20-11-6-5-10-19(20)16-25(21)22;2*1-3-2;/h2-16,23H,1H3;2*1-2H3;/q-1;;;.
What are the key properties of di(propan-2-ylidene)zirconium;1-(3-methyl-5-phenylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide?
di(propan-2-ylidene)zirconium;1-(3-methyl-5-phenylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide has a molecular weight of 494.81 g/mol, XLogP of 8.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for di(propan-2-ylidene)zirconium;1-(3-methyl-5-phenylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide is sourced from PubChem (CID 173239679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).