CID 159359586

C44H50Cl2Zr-2 — CID 159359586

IUPAC—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.CCc1[cH-]c(C)cc1C(C)(C)C.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1
InChIInChI=1S/C25H25.C12H19.C7H6.2ClH.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;;;/h8-12H,7H2,1-6H3;7-8H,6H2,1-5H3;1-6H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyQLRHGFXFDAABHV-UHFFFAOYSA-L
MW741.01 g/mol
LogP5.42
Rot. Bonds2

About CID 159359586

CID 159359586 (PubChem CID 159359586) has the molecular formula C44H50Cl2Zr-2 and a molecular weight of 741.01 g/mol.

Molecular Properties

Compound NameCID 159359586
PubChem CID159359586
Molecular FormulaC44H50Cl2Zr-2
Molecular Weight741.01 g/mol
Exact Mass738.23
IUPAC Name—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.CCc1[cH-]c(C)cc1C(C)(C)C.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1
InChIInChI=1S/C25H25.C12H19.C7H6.2ClH.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;;;/h8-12H,7H2,1-6H3;7-8H,6H2,1-5H3;1-6H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyQLRHGFXFDAABHV-UHFFFAOYSA-L
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.01
LogP ≤ 55.42
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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Frequently Asked Questions

What is the IUPAC name of CID 159359586?
The IUPAC name of CID 159359586 (CID 159359586) is not available.
What is the SMILES notation for CID 159359586?
The canonical SMILES for CID 159359586 is CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.CCc1[cH-]c(C)cc1C(C)(C)C.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1.
What is the InChIKey of CID 159359586?
The InChIKey is QLRHGFXFDAABHV-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25.C12H19.C7H6.2ClH.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;;;/h8-12H,7H2,1-6H3;7-8H,6H2,1-5H3;1-6H;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 159359586?
CID 159359586 has a molecular weight of 741.01 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159359586 is sourced from PubChem (CID 159359586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).