CID 140512489

C44H38SiZr-6 — CID 140512489

IUPAC—
SMILESCC1=Cc2[c-]cc3c(c2C1)-c1cccc2cccc-3c12.CC1=Cc2[c-]cc3c(c2C1)-c1cccc2cccc-3c12.[CH3-].[CH3-].[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C20H13.4CH3.Si.Zr/c2*1-12-10-14-8-9-16-15-6-2-4-13-5-3-7-17(19(13)15)20(16)18(14)11-12;;;;;;/h2*2-7,9-10H,11H2,1H3;4*1H3;;/q6*-1;;
InChIKeyLDWZBNCOLOSPHF-UHFFFAOYSA-N
MW686.10 g/mol
LogP11.91
Rot. Bonds

About CID 140512489

CID 140512489 (PubChem CID 140512489) has the molecular formula C44H38SiZr-6 and a molecular weight of 686.10 g/mol.

Molecular Properties

Compound NameCID 140512489
PubChem CID140512489
Molecular FormulaC44H38SiZr-6
Molecular Weight686.10 g/mol
Exact Mass684.18
IUPAC Name—
SMILESCC1=Cc2[c-]cc3c(c2C1)-c1cccc2cccc-3c12.CC1=Cc2[c-]cc3c(c2C1)-c1cccc2cccc-3c12.[CH3-].[CH3-].[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C20H13.4CH3.Si.Zr/c2*1-12-10-14-8-9-16-15-6-2-4-13-5-3-7-17(19(13)15)20(16)18(14)11-12;;;;;;/h2*2-7,9-10H,11H2,1H3;4*1H3;;/q6*-1;;
InChIKeyLDWZBNCOLOSPHF-UHFFFAOYSA-N
XLogP11.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.10
LogP ≤ 511.91
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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Frequently Asked Questions

What is the IUPAC name of CID 140512489?
The IUPAC name of CID 140512489 (CID 140512489) is not available.
What is the SMILES notation for CID 140512489?
The canonical SMILES for CID 140512489 is CC1=Cc2[c-]cc3c(c2C1)-c1cccc2cccc-3c12.CC1=Cc2[c-]cc3c(c2C1)-c1cccc2cccc-3c12.[CH3-].[CH3-].[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 140512489?
The InChIKey is LDWZBNCOLOSPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H13.4CH3.Si.Zr/c2*1-12-10-14-8-9-16-15-6-2-4-13-5-3-7-17(19(13)15)20(16)18(14)11-12;;;;;;/h2*2-7,9-10H,11H2,1H3;4*1H3;;/q6*-1;;.
What are the key properties of CID 140512489?
CID 140512489 has a molecular weight of 686.10 g/mol, XLogP of 11.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140512489 is sourced from PubChem (CID 140512489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).