CID 158574838

C42H58Cl2Zr-2 — CID 158574838

IUPAC—
SMILESCC(C)=[Zr+2].C[C-]1C2=C3Cc4ccccc4C3=C3C=CC(C)C(C)C3(C)C2(C)C(C)C(C)C1C.Cc1cc(C(C)(C)C)c[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/C29H37.C10H15.C3H6.2ClH.Zr/c1-16-13-14-25-26-23-12-10-9-11-22(23)15-24(26)27-19(4)17(2)18(3)21(6)29(27,8)28(25,7)20(16)5;1-8-5-6-9(7-8)10(2,3)4;1-3-2;;;/h9-14,16-18,20-21H,15H2,1-8H3;5-7H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyYBEBLNAYUUVSNV-UHFFFAOYSA-L
MW725.06 g/mol
LogP5.44
Rot. Bonds

About CID 158574838

CID 158574838 (PubChem CID 158574838) has the molecular formula C42H58Cl2Zr-2 and a molecular weight of 725.06 g/mol.

Molecular Properties

Compound NameCID 158574838
PubChem CID158574838
Molecular FormulaC42H58Cl2Zr-2
Molecular Weight725.06 g/mol
Exact Mass722.30
IUPAC Name—
SMILESCC(C)=[Zr+2].C[C-]1C2=C3Cc4ccccc4C3=C3C=CC(C)C(C)C3(C)C2(C)C(C)C(C)C1C.Cc1cc(C(C)(C)C)c[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/C29H37.C10H15.C3H6.2ClH.Zr/c1-16-13-14-25-26-23-12-10-9-11-22(23)15-24(26)27-19(4)17(2)18(3)21(6)29(27,8)28(25,7)20(16)5;1-8-5-6-9(7-8)10(2,3)4;1-3-2;;;/h9-14,16-18,20-21H,15H2,1-8H3;5-7H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyYBEBLNAYUUVSNV-UHFFFAOYSA-L
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.06
LogP ≤ 55.44
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 158574838?
The IUPAC name of CID 158574838 (CID 158574838) is not available.
What is the SMILES notation for CID 158574838?
The canonical SMILES for CID 158574838 is CC(C)=[Zr+2].C[C-]1C2=C3Cc4ccccc4C3=C3C=CC(C)C(C)C3(C)C2(C)C(C)C(C)C1C.Cc1cc(C(C)(C)C)c[cH-]1.[Cl-].[Cl-].
What is the InChIKey of CID 158574838?
The InChIKey is YBEBLNAYUUVSNV-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H37.C10H15.C3H6.2ClH.Zr/c1-16-13-14-25-26-23-12-10-9-11-22(23)15-24(26)27-19(4)17(2)18(3)21(6)29(27,8)28(25,7)20(16)5;1-8-5-6-9(7-8)10(2,3)4;1-3-2;;;/h9-14,16-18,20-21H,15H2,1-8H3;5-7H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 158574838?
CID 158574838 has a molecular weight of 725.06 g/mol, XLogP of 5.44, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158574838 is sourced from PubChem (CID 158574838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).