CID 11733130

C28H26Zr+2 — CID 11733130

IUPAC—
SMILESC/[C-]=C(C)/C(=[C-]/c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+4]
InChIInChI=1S/C18H16.2C5H5.Zr/c1-3-15(2)18(17-12-8-5-9-13-17)14-16-10-6-4-7-11-16;2*1-2-4-5-3-1;/h4-13H,1-2H3;2*1-5H;/q-2;;;+4
InChIKeyMTAXBLVDYLEAGF-UHFFFAOYSA-N
MW453.74 g/mol
LogP6.73
Rot. Bonds3

About CID 11733130

CID 11733130 (PubChem CID 11733130) has the molecular formula C28H26Zr+2 and a molecular weight of 453.74 g/mol.

Molecular Properties

Compound NameCID 11733130
PubChem CID11733130
Molecular FormulaC28H26Zr+2
Molecular Weight453.74 g/mol
Exact Mass452.11
IUPAC Name—
SMILESC/[C-]=C(C)/C(=[C-]/c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+4]
InChIInChI=1S/C18H16.2C5H5.Zr/c1-3-15(2)18(17-12-8-5-9-13-17)14-16-10-6-4-7-11-16;2*1-2-4-5-3-1;/h4-13H,1-2H3;2*1-5H;/q-2;;;+4
InChIKeyMTAXBLVDYLEAGF-UHFFFAOYSA-N
XLogP6.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.74
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 11733130?
The IUPAC name of CID 11733130 (CID 11733130) is not available.
What is the SMILES notation for CID 11733130?
The canonical SMILES for CID 11733130 is C/[C-]=C(C)/C(=[C-]/c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+4].
What is the InChIKey of CID 11733130?
The InChIKey is MTAXBLVDYLEAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.2C5H5.Zr/c1-3-15(2)18(17-12-8-5-9-13-17)14-16-10-6-4-7-11-16;2*1-2-4-5-3-1;/h4-13H,1-2H3;2*1-5H;/q-2;;;+4.
What are the key properties of CID 11733130?
CID 11733130 has a molecular weight of 453.74 g/mol, XLogP of 6.73, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11733130 is sourced from PubChem (CID 11733130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).