CID 173138301

C44H50Zr — CID 173138301

IUPAC—
SMILESCC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CCC1=[C-]C(C)C=C1C(C)(C)C.[Zr+2]=Cc1ccccc1
InChIInChI=1S/C25H25.C12H19.C7H6.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-6-10-7-9(2)8-11(10)12(3,4)5;1-7-5-3-2-4-6-7;/h7-13H,1-6H3;8-9H,6H2,1-5H3;1-6H;/q2*-1;;+2
InChIKeyTWMVBLWSJUQGCC-UHFFFAOYSA-N
MW670.11 g/mol
LogP12.23
Rot. Bonds2

About CID 173138301

CID 173138301 (PubChem CID 173138301) has the molecular formula C44H50Zr and a molecular weight of 670.11 g/mol.

Molecular Properties

Compound NameCID 173138301
PubChem CID173138301
Molecular FormulaC44H50Zr
Molecular Weight670.11 g/mol
Exact Mass668.30
IUPAC Name—
SMILESCC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CCC1=[C-]C(C)C=C1C(C)(C)C.[Zr+2]=Cc1ccccc1
InChIInChI=1S/C25H25.C12H19.C7H6.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-6-10-7-9(2)8-11(10)12(3,4)5;1-7-5-3-2-4-6-7;/h7-13H,1-6H3;8-9H,6H2,1-5H3;1-6H;/q2*-1;;+2
InChIKeyTWMVBLWSJUQGCC-UHFFFAOYSA-N
XLogP12.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.11
LogP ≤ 512.23
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 173138235
CID 173138235
benzylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
CID 87466165
CID 87465004
CID 87465004
CID 87465047
CID 87465047
CID 87465011
CID 87465011
CID 87463931
CID 87463931
CID 87449262
CID 87449262
CID 87466275
CID 87466275
CID 140540298
CID 140540298
CID 159359586
CID 159359586
CID 87447726
CID 87447726
2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87465783

Frequently Asked Questions

What is the IUPAC name of CID 173138301?
The IUPAC name of CID 173138301 (CID 173138301) is not available.
What is the SMILES notation for CID 173138301?
The canonical SMILES for CID 173138301 is CC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CCC1=[C-]C(C)C=C1C(C)(C)C.[Zr+2]=Cc1ccccc1.
What is the InChIKey of CID 173138301?
The InChIKey is TWMVBLWSJUQGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25.C12H19.C7H6.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-6-10-7-9(2)8-11(10)12(3,4)5;1-7-5-3-2-4-6-7;/h7-13H,1-6H3;8-9H,6H2,1-5H3;1-6H;/q2*-1;;+2.
What are the key properties of CID 173138301?
CID 173138301 has a molecular weight of 670.11 g/mol, XLogP of 12.23, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173138301 is sourced from PubChem (CID 173138301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).