CID 160722274

C42H46Cl2Zr-2 — CID 160722274

IUPAC—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cc1cc(C(C)C)c(C)[cH-]1.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1
InChIInChI=1S/C25H25.C10H15.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;1-7(2)10-6-8(3)5-9(10)4;1-7-5-3-2-4-6-7;;;/h8-12H,7H2,1-6H3;5-7H,1-4H3;1-6H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUMOOXDSUVHFBJZ-UHFFFAOYSA-L
MW712.96 g/mol
LogP4.99
Rot. Bonds2

About CID 160722274

CID 160722274 (PubChem CID 160722274) has the molecular formula C42H46Cl2Zr-2 and a molecular weight of 712.96 g/mol.

Molecular Properties

Compound NameCID 160722274
PubChem CID160722274
Molecular FormulaC42H46Cl2Zr-2
Molecular Weight712.96 g/mol
Exact Mass710.20
IUPAC Name—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cc1cc(C(C)C)c(C)[cH-]1.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1
InChIInChI=1S/C25H25.C10H15.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;1-7(2)10-6-8(3)5-9(10)4;1-7-5-3-2-4-6-7;;;/h8-12H,7H2,1-6H3;5-7H,1-4H3;1-6H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUMOOXDSUVHFBJZ-UHFFFAOYSA-L
XLogP4.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.96
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 160722274 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 160722274?
The IUPAC name of CID 160722274 (CID 160722274) is not available.
What is the SMILES notation for CID 160722274?
The canonical SMILES for CID 160722274 is CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cc1cc(C(C)C)c(C)[cH-]1.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1.
What is the InChIKey of CID 160722274?
The InChIKey is UMOOXDSUVHFBJZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25.C10H15.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;1-7(2)10-6-8(3)5-9(10)4;1-7-5-3-2-4-6-7;;;/h8-12H,7H2,1-6H3;5-7H,1-4H3;1-6H;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 160722274?
CID 160722274 has a molecular weight of 712.96 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160722274 is sourced from PubChem (CID 160722274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).