CID 87447589

C47H46Cl4Zr-4 — CID 87447589

IUPAC—
SMILESCC1(C)C=Cc2cc3c(cc21)[cH-]c1cc2c(cc13)C=CC2(C)C.CC1[C-]=CC(C(C)(C)C)=C1.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C23H21.C10H15.2C7H5Cl.2ClH.Zr/c1-22(2)7-5-14-10-18-16(12-20(14)22)9-17-13-21-15(11-19(17)18)6-8-23(21,3)4;1-8-5-6-9(7-8)10(2,3)4;2*1-6-2-4-7(8)5-3-6;;;/h5-13H,1-4H3;6-8H,1-4H3;2*1-5H;2*1H;/q2*-1;;;;;/p-2
InChIKeyWSUCCIOWPHFVOH-UHFFFAOYSA-L
MW843.92 g/mol
LogP7.37
Rot. Bonds2

About CID 87447589

CID 87447589 (PubChem CID 87447589) has the molecular formula C47H46Cl4Zr-4 and a molecular weight of 843.92 g/mol.

Molecular Properties

Compound NameCID 87447589
PubChem CID87447589
Molecular FormulaC47H46Cl4Zr-4
Molecular Weight843.92 g/mol
Exact Mass840.14
IUPAC Name—
SMILESCC1(C)C=Cc2cc3c(cc21)[cH-]c1cc2c(cc13)C=CC2(C)C.CC1[C-]=CC(C(C)(C)C)=C1.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C23H21.C10H15.2C7H5Cl.2ClH.Zr/c1-22(2)7-5-14-10-18-16(12-20(14)22)9-17-13-21-15(11-19(17)18)6-8-23(21,3)4;1-8-5-6-9(7-8)10(2,3)4;2*1-6-2-4-7(8)5-3-6;;;/h5-13H,1-4H3;6-8H,1-4H3;2*1-5H;2*1H;/q2*-1;;;;;/p-2
InChIKeyWSUCCIOWPHFVOH-UHFFFAOYSA-L
XLogP7.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.92
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 87447589 with MolForge

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

Launch Full Analysis

Related Compounds

CID 87465004
CID 87465004
CID 87449514
CID 87449514
CID 87448379
CID 87448379
CID 87448479
CID 87448479
CID 173156446
CID 173156446
CID 87449262
CID 87449262
CID 173156261
CID 173156261
3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride
CID 87449287
bis[(4-chlorophenyl)methylidene]zirconium;2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane
CID 87694095
2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dihydrochloride
CID 87410136
bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87070828
2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride
CID 87070538

Frequently Asked Questions

What is the IUPAC name of CID 87447589?
The IUPAC name of CID 87447589 (CID 87447589) is not available.
What is the SMILES notation for CID 87447589?
The canonical SMILES for CID 87447589 is CC1(C)C=Cc2cc3c(cc21)[cH-]c1cc2c(cc13)C=CC2(C)C.CC1[C-]=CC(C(C)(C)C)=C1.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of CID 87447589?
The InChIKey is WSUCCIOWPHFVOH-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H21.C10H15.2C7H5Cl.2ClH.Zr/c1-22(2)7-5-14-10-18-16(12-20(14)22)9-17-13-21-15(11-19(17)18)6-8-23(21,3)4;1-8-5-6-9(7-8)10(2,3)4;2*1-6-2-4-7(8)5-3-6;;;/h5-13H,1-4H3;6-8H,1-4H3;2*1-5H;2*1H;/q2*-1;;;;;/p-2.
What are the key properties of CID 87447589?
CID 87447589 has a molecular weight of 843.92 g/mol, XLogP of 7.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87447589 is sourced from PubChem (CID 87447589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).