CID 160743741

C53H54Cl2F6Zr-2 — CID 160743741

IUPAC—
SMILESCC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.Cc1c[cH-]c(C)c1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C31H37.C15H8F6.C7H9.2ClH.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;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-6-3-4-7(2)5-6;;;/h12-16H,11H2,1-10H3;1-8H;3-5H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyKRGXUUADEYQTHK-UHFFFAOYSA-L
MW967.13 g/mol
LogP9.37
Rot. Bonds2

About CID 160743741

CID 160743741 (PubChem CID 160743741) has the molecular formula C53H54Cl2F6Zr-2 and a molecular weight of 967.13 g/mol.

Molecular Properties

Compound NameCID 160743741
PubChem CID160743741
Molecular FormulaC53H54Cl2F6Zr-2
Molecular Weight967.13 g/mol
Exact Mass964.26
IUPAC Name—
SMILESCC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.Cc1c[cH-]c(C)c1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C31H37.C15H8F6.C7H9.2ClH.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;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-6-3-4-7(2)5-6;;;/h12-16H,11H2,1-10H3;1-8H;3-5H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyKRGXUUADEYQTHK-UHFFFAOYSA-L
XLogP9.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.13
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 160743741 with MolForge

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

Launch Full Analysis

Related Compounds

CID 150820169
CID 150820169
CID 158600756
CID 158600756
CID 159815762
CID 159815762
CID 172856444
CID 172856444
CID 172841452
CID 172841452
CID 157226049
CID 157226049
CID 157356524
CID 157356524
CID 87449280
CID 87449280
bis(4-methylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1,3-dimethylcyclopenta-1,3-diene;dichloride
CID 162197369
CID 161478483
CID 161478483
CID 157474109
CID 157474109
CID 87448741
CID 87448741

Frequently Asked Questions

What is the IUPAC name of CID 160743741?
The IUPAC name of CID 160743741 (CID 160743741) is not available.
What is the SMILES notation for CID 160743741?
The canonical SMILES for CID 160743741 is CC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.Cc1c[cH-]c(C)c1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of CID 160743741?
The InChIKey is KRGXUUADEYQTHK-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H37.C15H8F6.C7H9.2ClH.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;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-6-3-4-7(2)5-6;;;/h12-16H,11H2,1-10H3;1-8H;3-5H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 160743741?
CID 160743741 has a molecular weight of 967.13 g/mol, XLogP of 9.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160743741 is sourced from PubChem (CID 160743741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).