CID 23124171

C43H44Cl2Zr-2 — CID 23124171

IUPAC—
SMILESC1=CC2[CH-]C3C4C=CC=CC4C4C=CC=CC4C3C2C=C1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C21H21.C17H18.C5H5.2ClH.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;1-4-10-16(11-5-1)14-8-3-9-15-17-12-6-2-7-13-17;1-2-4-5-3-1;;;/h1-21H;1-2,4-7,10-13H,8-9,14-15H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyGVEYPQSAUOAJHO-UHFFFAOYSA-L
MW722.96 g/mol
LogP3.81
Rot. Bonds6

About CID 23124171

CID 23124171 (PubChem CID 23124171) has the molecular formula C43H44Cl2Zr-2 and a molecular weight of 722.96 g/mol.

Molecular Properties

Compound NameCID 23124171
PubChem CID23124171
Molecular FormulaC43H44Cl2Zr-2
Molecular Weight722.96 g/mol
Exact Mass720.19
IUPAC Name—
SMILESC1=CC2[CH-]C3C4C=CC=CC4C4C=CC=CC4C3C2C=C1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C21H21.C17H18.C5H5.2ClH.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;1-4-10-16(11-5-1)14-8-3-9-15-17-12-6-2-7-13-17;1-2-4-5-3-1;;;/h1-21H;1-2,4-7,10-13H,8-9,14-15H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyGVEYPQSAUOAJHO-UHFFFAOYSA-L
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.96
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 23124171 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 23124303
CID 23124303
CID 87447531
CID 87447531
CID 87161507
CID 87161507
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,5-diphenylpentan-3-ylidenezirconium(2+);dichloride
CID 87102129
CID 87161355
CID 87161355
bis(cyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dichloride
CID 87106780
benzene;cyclopenta-1,3-diene;manganese
CID 67644722
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
CID 87102132
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1,5-diphenylpentan-3-ylidenezirconium(2+)
CID 140528743
cyclopenta-1,3-diene;9H-fluoren-9-ide;nonan-5-ylidenezirconium(2+)
CID 173080035
benzylphosphane;cyclopenta-1,3-diene;methylidenetitanium(2+);dichloride
CID 88593754
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride
CID 23363370

Frequently Asked Questions

What is the IUPAC name of CID 23124171?
The IUPAC name of CID 23124171 (CID 23124171) is not available.
What is the SMILES notation for CID 23124171?
The canonical SMILES for CID 23124171 is C1=CC2[CH-]C3C4C=CC=CC4C4C=CC=CC4C3C2C=C1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(CCc1ccccc1)CCc1ccccc1.
What is the InChIKey of CID 23124171?
The InChIKey is GVEYPQSAUOAJHO-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H21.C17H18.C5H5.2ClH.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;1-4-10-16(11-5-1)14-8-3-9-15-17-12-6-2-7-13-17;1-2-4-5-3-1;;;/h1-21H;1-2,4-7,10-13H,8-9,14-15H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 23124171?
CID 23124171 has a molecular weight of 722.96 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23124171 is sourced from PubChem (CID 23124171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).