CID 23124303

C49H44Cl2Zr-2 — CID 23124303

IUPAC—
SMILESC1=CC2[CH-]C3C4C=CC=CC4C4C=CC=CC4C3C2C=C1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIInChI=1S/C23H18.C21H21.C5H5.2ClH.Zr/c1-3-16-22-18(8-1)10-5-12-20(22)14-7-15-21-13-6-11-19-9-2-4-17-23(19)21;1-2-8-15-14(7-1)13-20-18-11-4-3-9-16(18)17-10-5-6-12-19(17)21(15)20;1-2-4-5-3-1;;;/h1-6,8-13,16-17H,14-15H2;1-21H;1-3H,4H2;2*1H;/q;2*-1;;;+2/p-2
InChIKeyVUSWWSYSCSGUFR-UHFFFAOYSA-L
MW795.02 g/mol
LogP5.34
Rot. Bonds4

About CID 23124303

CID 23124303 (PubChem CID 23124303) has the molecular formula C49H44Cl2Zr-2 and a molecular weight of 795.02 g/mol.

Molecular Properties

Compound NameCID 23124303
PubChem CID23124303
Molecular FormulaC49H44Cl2Zr-2
Molecular Weight795.02 g/mol
Exact Mass792.19
IUPAC Name—
SMILESC1=CC2[CH-]C3C4C=CC=CC4C4C=CC=CC4C3C2C=C1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIInChI=1S/C23H18.C21H21.C5H5.2ClH.Zr/c1-3-16-22-18(8-1)10-5-12-20(22)14-7-15-21-13-6-11-19-9-2-4-17-23(19)21;1-2-8-15-14(7-1)13-20-18-11-4-3-9-16(18)17-10-5-6-12-19(17)21(15)20;1-2-4-5-3-1;;;/h1-6,8-13,16-17H,14-15H2;1-21H;1-3H,4H2;2*1H;/q;2*-1;;;+2/p-2
InChIKeyVUSWWSYSCSGUFR-UHFFFAOYSA-L
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.02
LogP ≤ 55.34
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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Related Compounds

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cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);dichloride
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CID 173152271
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);dichloride
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cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
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CID 87161675
cyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenehafnium(2+);dichloride
CID 87337244
cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
CID 87137180
cyclopenta-1,3-diene;2,4-dicyclopentylpentan-3-ylidenezirconium(2+);9H-fluoren-9-ide;dichloride
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Frequently Asked Questions

What is the IUPAC name of CID 23124303?
The IUPAC name of CID 23124303 (CID 23124303) is not available.
What is the SMILES notation for CID 23124303?
The canonical SMILES for CID 23124303 is C1=CC2[CH-]C3C4C=CC=CC4C4C=CC=CC4C3C2C=C1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1cccc2ccccc12)Cc1cccc2ccccc12.
What is the InChIKey of CID 23124303?
The InChIKey is VUSWWSYSCSGUFR-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H18.C21H21.C5H5.2ClH.Zr/c1-3-16-22-18(8-1)10-5-12-20(22)14-7-15-21-13-6-11-19-9-2-4-17-23(19)21;1-2-8-15-14(7-1)13-20-18-11-4-3-9-16(18)17-10-5-6-12-19(17)21(15)20;1-2-4-5-3-1;;;/h1-6,8-13,16-17H,14-15H2;1-21H;1-3H,4H2;2*1H;/q;2*-1;;;+2/p-2.
What are the key properties of CID 23124303?
CID 23124303 has a molecular weight of 795.02 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23124303 is sourced from PubChem (CID 23124303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).