CID 10961778

C30H24Zr+2 — CID 10961778

IUPAC—
SMILES[C-](=C(/c1[c-]cccc1)c1ccccc1)\c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+4]
InChIInChI=1S/C20H14.2C5H5.Zr/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19;2*1-2-4-5-3-1;/h1-14H;2*1-5H;/q-2;;;+4
InChIKeyNPQVRNWUPIYFMQ-UHFFFAOYSA-N
MW475.75 g/mol
LogP6.81
Rot. Bonds3

About CID 10961778

CID 10961778 (PubChem CID 10961778) has the molecular formula C30H24Zr+2 and a molecular weight of 475.75 g/mol.

Molecular Properties

Compound NameCID 10961778
PubChem CID10961778
Molecular FormulaC30H24Zr+2
Molecular Weight475.75 g/mol
Exact Mass474.09
IUPAC Name—
SMILES[C-](=C(/c1[c-]cccc1)c1ccccc1)\c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+4]
InChIInChI=1S/C20H14.2C5H5.Zr/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19;2*1-2-4-5-3-1;/h1-14H;2*1-5H;/q-2;;;+4
InChIKeyNPQVRNWUPIYFMQ-UHFFFAOYSA-N
XLogP6.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.75
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 10961778?
The IUPAC name of CID 10961778 (CID 10961778) is not available.
What is the SMILES notation for CID 10961778?
The canonical SMILES for CID 10961778 is [C-](=C(/c1[c-]cccc1)c1ccccc1)\c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+4].
What is the InChIKey of CID 10961778?
The InChIKey is NPQVRNWUPIYFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14.2C5H5.Zr/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19;2*1-2-4-5-3-1;/h1-14H;2*1-5H;/q-2;;;+4.
What are the key properties of CID 10961778?
CID 10961778 has a molecular weight of 475.75 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10961778 is sourced from PubChem (CID 10961778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).