benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,3,4,5-tetra(propan-2-yl)-9H-fluoren-9-ide;dichloride

C43H47Cl2Zr- — CID 87110088

IUPACbenzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,3,4,5-tetra(propan-2-yl)-9H-fluoren-9-ide;dichloride
SMILESCC(C)c1c(C(C)C)c(C(C)C)c2c([cH-]c3cccc(C(C)C)c32)c1C1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H37.C13H10.2ClH.Zr/c1-17(2)23-15-11-14-22-16-24-28(21-12-9-10-13-21)26(19(5)6)25(18(3)4)27(20(7)8)30(24)29(22)23;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h9-12,14-20H,13H2,1-8H3;1-10H;2*1H;/q-1;;;;+2/p-2
InChIKeyMOVALSNGSANFNJ-UHFFFAOYSA-L
MW725.98 g/mol
LogP6.36
Rot. Bonds7

About benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,3,4,5-tetra(propan-2-yl)-9H-fluoren-9-ide;dichloride

benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,3,4,5-tetra(propan-2-yl)-9H-fluoren-9-ide;dichloride (PubChem CID 87110088) has the molecular formula C43H47Cl2Zr- and a molecular weight of 725.98 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,3,4,5-tetra(propan-2-yl)-9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,3,4,5-tetra(propan-2-yl)-9H-fluoren-9-ide;dichloride
PubChem CID87110088
Molecular FormulaC43H47Cl2Zr-
Molecular Weight725.98 g/mol
Exact Mass723.21
IUPAC Namebenzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,3,4,5-tetra(propan-2-yl)-9H-fluoren-9-ide;dichloride
SMILESCC(C)c1c(C(C)C)c(C(C)C)c2c([cH-]c3cccc(C(C)C)c32)c1C1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H37.C13H10.2ClH.Zr/c1-17(2)23-15-11-14-22-16-24-28(21-12-9-10-13-21)26(19(5)6)25(18(3)4)27(20(7)8)30(24)29(22)23;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h9-12,14-20H,13H2,1-8H3;1-10H;2*1H;/q-1;;;;+2/p-2
InChIKeyMOVALSNGSANFNJ-UHFFFAOYSA-L
XLogP6.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.98
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,3,4,5-tetra(propan-2-yl)-9H-fluoren-9-ide;dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,3,4,5-tetra(propan-2-yl)-9H-fluoren-9-ide;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,3,4,5-tetra(propan-2-yl)-9H-fluoren-9-ide;dichloride (CID 87110088) is benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,3,4,5-tetra(propan-2-yl)-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,3,4,5-tetra(propan-2-yl)-9H-fluoren-9-ide;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,3,4,5-tetra(propan-2-yl)-9H-fluoren-9-ide;dichloride is CC(C)c1c(C(C)C)c(C(C)C)c2c([cH-]c3cccc(C(C)C)c32)c1C1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,3,4,5-tetra(propan-2-yl)-9H-fluoren-9-ide;dichloride?
The InChIKey is MOVALSNGSANFNJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H37.C13H10.2ClH.Zr/c1-17(2)23-15-11-14-22-16-24-28(21-12-9-10-13-21)26(19(5)6)25(18(3)4)27(20(7)8)30(24)29(22)23;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h9-12,14-20H,13H2,1-8H3;1-10H;2*1H;/q-1;;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,3,4,5-tetra(propan-2-yl)-9H-fluoren-9-ide;dichloride?
benzhydrylidenezirconium(2+);1-cyclopenta-1,3-dien-1-yl-2,3,4,5-tetra(propan-2-yl)-9H-fluoren-9-ide;dichloride has a molecular weight of 725.98 g/mol, XLogP of 6.36, 7 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-2,3,4,5-tetra(propan-2-yl)-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87110088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).