CID 87774976

C36H50Cl2SiZr-4 — CID 87774976

IUPAC—
SMILESCC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.Cl.Cl.[C-]1=CC=CC1.[CH-]1CCCC1.[CH-]1CCCC1.[Si]=[Zr]
InChIInChI=1S/C21H25.2C5H9.C5H5.2ClH.Si.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;3*1-2-4-5-3-1;;;;/h7-10,12H,11H2,1-6H3;2*1H,2-5H2;1-3H,4H2;2*1H;;/q4*-1;;;;
InChIKeyGHTIKERZRATJLS-UHFFFAOYSA-N
MW673.01 g/mol
LogP10.95
Rot. Bonds

About CID 87774976

CID 87774976 (PubChem CID 87774976) has the molecular formula C36H50Cl2SiZr-4 and a molecular weight of 673.01 g/mol.

Molecular Properties

Compound NameCID 87774976
PubChem CID87774976
Molecular FormulaC36H50Cl2SiZr-4
Molecular Weight673.01 g/mol
Exact Mass670.21
IUPAC Name—
SMILESCC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.Cl.Cl.[C-]1=CC=CC1.[CH-]1CCCC1.[CH-]1CCCC1.[Si]=[Zr]
InChIInChI=1S/C21H25.2C5H9.C5H5.2ClH.Si.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;3*1-2-4-5-3-1;;;;/h7-10,12H,11H2,1-6H3;2*1H,2-5H2;1-3H,4H2;2*1H;;/q4*-1;;;;
InChIKeyGHTIKERZRATJLS-UHFFFAOYSA-N
XLogP10.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.01
LogP ≤ 510.95
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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Bis(1,3-bis(trifluoromethyl)benzene-5-ide);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
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CID 134583404
Cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride
CID 157797808
Cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride
CID 158594172
Benzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;trifluoromethylbenzene;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of CID 87774976?
The IUPAC name of CID 87774976 (CID 87774976) is not available.
What is the SMILES notation for CID 87774976?
The canonical SMILES for CID 87774976 is CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.Cl.Cl.[C-]1=CC=CC1.[CH-]1CCCC1.[CH-]1CCCC1.[Si]=[Zr].
What is the InChIKey of CID 87774976?
The InChIKey is GHTIKERZRATJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.2C5H9.C5H5.2ClH.Si.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;3*1-2-4-5-3-1;;;;/h7-10,12H,11H2,1-6H3;2*1H,2-5H2;1-3H,4H2;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87774976?
CID 87774976 has a molecular weight of 673.01 g/mol, XLogP of 10.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87774976 is sourced from PubChem (CID 87774976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).