CID 23124176

C45H40Cl2Zr-2 — CID 23124176

IUPAC—
SMILESCC1=[C-]C(C)C(C)=C1C.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1c3ccccc3c3ccccc3c21
InChIInChI=1S/C21H13.C15H14.C9H13.2ClH.Zr/c1-2-8-15-14(7-1)13-20-18-11-4-3-9-16(18)17-10-5-6-12-19(17)21(15)20;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-6-5-7(2)9(4)8(6)3;;;/h1-13H;3-10H,1-2H3;6H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyMMMSGSNSEHEZLX-UHFFFAOYSA-L
MW742.95 g/mol
LogP6.17
Rot. Bonds2

About CID 23124176

CID 23124176 (PubChem CID 23124176) has the molecular formula C45H40Cl2Zr-2 and a molecular weight of 742.95 g/mol.

Molecular Properties

Compound NameCID 23124176
PubChem CID23124176
Molecular FormulaC45H40Cl2Zr-2
Molecular Weight742.95 g/mol
Exact Mass740.16
IUPAC Name—
SMILESCC1=[C-]C(C)C(C)=C1C.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1c3ccccc3c3ccccc3c21
InChIInChI=1S/C21H13.C15H14.C9H13.2ClH.Zr/c1-2-8-15-14(7-1)13-20-18-11-4-3-9-16(18)17-10-5-6-12-19(17)21(15)20;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-6-5-7(2)9(4)8(6)3;;;/h1-13H;3-10H,1-2H3;6H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyMMMSGSNSEHEZLX-UHFFFAOYSA-L
XLogP6.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.95
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze CID 23124176 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

benzhydrylidenezirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride
CID 21465836
CID 87101548
CID 87101548
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
CID 22012837
dimethylsilylidenezirconium(2+);1-(2-methyl-1H-inden-1-id-4-yl)naphthalene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
CID 162037055
1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(2+);dichloride
CID 22555133
CID 175173250
CID 175173250
Dimethylsilylene(2,3,4,5-tetramethyl-1-cyclopentadienyl)(3-(4-t-butylphenyl)-1-indenyl)zirconium dichloride
CID 86724413
dimethylsilylidenezirconium(2+);3-phenyl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
CID 90238526
3-(4-tert-butylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
CID 90234101
bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
CID 87215874
2-cyclopropyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
CID 157218925
dimethylsilylidenezirconium(2+);3-phenyl-2-propan-2-yl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
CID 90234619

Frequently Asked Questions

What is the IUPAC name of CID 23124176?
The IUPAC name of CID 23124176 (CID 23124176) is not available.
What is the SMILES notation for CID 23124176?
The canonical SMILES for CID 23124176 is CC1=[C-]C(C)C(C)=C1C.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1c3ccccc3c3ccccc3c21.
What is the InChIKey of CID 23124176?
The InChIKey is MMMSGSNSEHEZLX-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H13.C15H14.C9H13.2ClH.Zr/c1-2-8-15-14(7-1)13-20-18-11-4-3-9-16(18)17-10-5-6-12-19(17)21(15)20;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-6-5-7(2)9(4)8(6)3;;;/h1-13H;3-10H,1-2H3;6H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 23124176?
CID 23124176 has a molecular weight of 742.95 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23124176 is sourced from PubChem (CID 23124176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).