CID 173156261

C56H66Zr — CID 173156261

IUPAC—
SMILESCC(C)(C)C1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C(C)(C)C)=CC5(C)C.CC1[C-]=CC(C(C)(C)C)=C1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1
InChIInChI=1S/C31H37.C15H14.C10H15.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-8-5-6-9(7-8)10(2,3)4;/h11-17H,1-10H3;3-10H,1-2H3;6-8H,1-4H3;/q-1;;-1;+2
InChIKeyQQWGTLFKDACJBL-UHFFFAOYSA-N
MW830.37 g/mol
LogP15.54
Rot. Bonds2

About CID 173156261

CID 173156261 (PubChem CID 173156261) has the molecular formula C56H66Zr and a molecular weight of 830.37 g/mol.

Molecular Properties

Compound NameCID 173156261
PubChem CID173156261
Molecular FormulaC56H66Zr
Molecular Weight830.37 g/mol
Exact Mass828.42
IUPAC Name—
SMILESCC(C)(C)C1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C(C)(C)C)=CC5(C)C.CC1[C-]=CC(C(C)(C)C)=C1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1
InChIInChI=1S/C31H37.C15H14.C10H15.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-8-5-6-9(7-8)10(2,3)4;/h11-17H,1-10H3;3-10H,1-2H3;6-8H,1-4H3;/q-1;;-1;+2
InChIKeyQQWGTLFKDACJBL-UHFFFAOYSA-N
XLogP15.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.37
LogP ≤ 515.54
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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Related Compounds

CID 87448379
CID 87448379
CID 87772501
CID 87772501
bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87070828
CID 87447903
CID 87447903
CID 87215352
CID 87215352
CID 87465047
CID 87465047
CID 87448795
CID 87448795
CID 87448740
CID 87448740
bis(4-methylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2,5-dimethylcyclopenta-1,3-diene;dichloride
CID 87071139
benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride
CID 87215904
bis(4-methylphenyl)methylidenezirconium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene
CID 173160715
CID 87449189
CID 87449189

Frequently Asked Questions

What is the IUPAC name of CID 173156261?
The IUPAC name of CID 173156261 (CID 173156261) is not available.
What is the SMILES notation for CID 173156261?
The canonical SMILES for CID 173156261 is CC(C)(C)C1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C(C)(C)C)=CC5(C)C.CC1[C-]=CC(C(C)(C)C)=C1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.
What is the InChIKey of CID 173156261?
The InChIKey is QQWGTLFKDACJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37.C15H14.C10H15.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-8-5-6-9(7-8)10(2,3)4;/h11-17H,1-10H3;3-10H,1-2H3;6-8H,1-4H3;/q-1;;-1;+2.
What are the key properties of CID 173156261?
CID 173156261 has a molecular weight of 830.37 g/mol, XLogP of 15.54, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173156261 is sourced from PubChem (CID 173156261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).