CID 87102555

C50H50Cl2SiZr-4 — CID 87102555

IUPAC—
SMILESCC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.Cl.Cl.[C-]1=CC=CC1.[Si]=[Zr].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C33H33.2C6H5.C5H5.2ClH.Si.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;2*1-2-4-6-5-3-1;1-2-4-5-3-1;;;;/h7-16,18,20-21H,17H2,1-6H3;2*1-5H;1-3H,4H2;2*1H;;/q4*-1;;;;
InChIKeyGNCRLPHMOMKFBY-UHFFFAOYSA-N
MW841.17 g/mol
LogP13.73
Rot. Bonds2

About CID 87102555

CID 87102555 (PubChem CID 87102555) has the molecular formula C50H50Cl2SiZr-4 and a molecular weight of 841.17 g/mol.

Molecular Properties

Compound NameCID 87102555
PubChem CID87102555
Molecular FormulaC50H50Cl2SiZr-4
Molecular Weight841.17 g/mol
Exact Mass838.21
IUPAC Name—
SMILESCC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.Cl.Cl.[C-]1=CC=CC1.[Si]=[Zr].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C33H33.2C6H5.C5H5.2ClH.Si.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;2*1-2-4-6-5-3-1;1-2-4-5-3-1;;;;/h7-16,18,20-21H,17H2,1-6H3;2*1-5H;1-3H,4H2;2*1H;;/q4*-1;;;;
InChIKeyGNCRLPHMOMKFBY-UHFFFAOYSA-N
XLogP13.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.17
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-ethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
CID 87249115
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Frequently Asked Questions

What is the IUPAC name of CID 87102555?
The IUPAC name of CID 87102555 (CID 87102555) is not available.
What is the SMILES notation for CID 87102555?
The canonical SMILES for CID 87102555 is CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.Cl.Cl.[C-]1=CC=CC1.[Si]=[Zr].[c-]1ccccc1.[c-]1ccccc1.
What is the InChIKey of CID 87102555?
The InChIKey is GNCRLPHMOMKFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33.2C6H5.C5H5.2ClH.Si.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;2*1-2-4-6-5-3-1;1-2-4-5-3-1;;;;/h7-16,18,20-21H,17H2,1-6H3;2*1-5H;1-3H,4H2;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87102555?
CID 87102555 has a molecular weight of 841.17 g/mol, XLogP of 13.73, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87102555 is sourced from PubChem (CID 87102555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).