CID 87935572

C38H42Cl2SiZr-4 — CID 87935572

IUPAC—
SMILESCCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C18H17.2CH3.2ClH.Si.Zr/c2*1-3-14-11-16-5-4-6-17(18(16)12-14)15-9-7-13(2)8-10-15;;;;;;/h2*4-12H,3H2,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyGTOVVEVDBATUGK-UHFFFAOYSA-N
MW688.97 g/mol
LogP11.55
Rot. Bonds4

About CID 87935572

CID 87935572 (PubChem CID 87935572) has the molecular formula C38H42Cl2SiZr-4 and a molecular weight of 688.97 g/mol.

Molecular Properties

Compound NameCID 87935572
PubChem CID87935572
Molecular FormulaC38H42Cl2SiZr-4
Molecular Weight688.97 g/mol
Exact Mass686.15
IUPAC Name—
SMILESCCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C18H17.2CH3.2ClH.Si.Zr/c2*1-3-14-11-16-5-4-6-17(18(16)12-14)15-9-7-13(2)8-10-15;;;;;;/h2*4-12H,3H2,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyGTOVVEVDBATUGK-UHFFFAOYSA-N
XLogP11.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.97
LogP ≤ 511.55
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

CID 87935613
CID 87935613
bis(2-ethyl-4-(4-methylphenyl)-1H-inden-1-ide);methylidenetitanium(2+)
CID 159250775
CID 87823190
CID 87823190
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879331
CID 87381374
CID 87381374
CID 173098253
CID 173098253
tetrakis(2-ethyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));difluoride
CID 18365664
tris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride
CID 18365661
2-ethyl-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride
CID 22485940
CID 87398746
CID 87398746
CID 87674597
CID 87674597
CID 87633332
CID 87633332

Frequently Asked Questions

What is the IUPAC name of CID 87935572?
The IUPAC name of CID 87935572 (CID 87935572) is not available.
What is the SMILES notation for CID 87935572?
The canonical SMILES for CID 87935572 is CCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87935572?
The InChIKey is GTOVVEVDBATUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H17.2CH3.2ClH.Si.Zr/c2*1-3-14-11-16-5-4-6-17(18(16)12-14)15-9-7-13(2)8-10-15;;;;;;/h2*4-12H,3H2,1-2H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87935572?
CID 87935572 has a molecular weight of 688.97 g/mol, XLogP of 11.55, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87935572 is sourced from PubChem (CID 87935572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).