CID 87607690

C56H64O2SiZr-4 — CID 87607690

IUPAC—
SMILESCCCCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cccc(C)c1O.Cc1cccc(C)c1O.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C19H19.2C8H10O.2CH3.Si.Zr/c2*1-2-3-8-15-13-17-11-7-12-18(19(17)14-15)16-9-5-4-6-10-16;2*1-6-4-3-5-7(2)8(6)9;;;;/h2*4-7,9-14H,2-3,8H2,1H3;2*3-5,9H,1-2H3;2*1H3;;/q2*-1;;;2*-1;;
InChIKeyNKMHXGKDZIULDH-UHFFFAOYSA-N
MW888.44 g/mol
LogP15.67
Rot. Bonds8

About CID 87607690

CID 87607690 (PubChem CID 87607690) has the molecular formula C56H64O2SiZr-4 and a molecular weight of 888.44 g/mol.

Molecular Properties

Compound NameCID 87607690
PubChem CID87607690
Molecular FormulaC56H64O2SiZr-4
Molecular Weight888.44 g/mol
Exact Mass886.37
IUPAC Name—
SMILESCCCCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cccc(C)c1O.Cc1cccc(C)c1O.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C19H19.2C8H10O.2CH3.Si.Zr/c2*1-2-3-8-15-13-17-11-7-12-18(19(17)14-15)16-9-5-4-6-10-16;2*1-6-4-3-5-7(2)8(6)9;;;;/h2*4-7,9-14H,2-3,8H2,1H3;2*3-5,9H,1-2H3;2*1H3;;/q2*-1;;;2*-1;;
InChIKeyNKMHXGKDZIULDH-UHFFFAOYSA-N
XLogP15.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.44
LogP ≤ 515.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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dichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide)
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Frequently Asked Questions

What is the IUPAC name of CID 87607690?
The IUPAC name of CID 87607690 (CID 87607690) is not available.
What is the SMILES notation for CID 87607690?
The canonical SMILES for CID 87607690 is CCCCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCCCc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cccc(C)c1O.Cc1cccc(C)c1O.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87607690?
The InChIKey is NKMHXGKDZIULDH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H19.2C8H10O.2CH3.Si.Zr/c2*1-2-3-8-15-13-17-11-7-12-18(19(17)14-15)16-9-5-4-6-10-16;2*1-6-4-3-5-7(2)8(6)9;;;;/h2*4-7,9-14H,2-3,8H2,1H3;2*3-5,9H,1-2H3;2*1H3;;/q2*-1;;;2*-1;;.
What are the key properties of CID 87607690?
CID 87607690 has a molecular weight of 888.44 g/mol, XLogP of 15.67, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87607690 is sourced from PubChem (CID 87607690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).