CID 10907978

C38H30Zr+2 — CID 10907978

IUPAC—
SMILES[C-](=C(C(=[C-]/c1ccccc1)/c1ccccc1)\c1ccccc1)\c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+4]
InChIInChI=1S/C28H20.2C5H5.Zr/c1-5-13-23(14-6-1)21-27(25-17-9-3-10-18-25)28(26-19-11-4-12-20-26)22-24-15-7-2-8-16-24;2*1-2-4-5-3-1;/h1-20H;2*1-5H;/q-2;;;+4
InChIKeyLZAYOTNJFPHLEF-UHFFFAOYSA-N
MW577.88 g/mol
LogP8.90
Rot. Bonds5

About CID 10907978

CID 10907978 (PubChem CID 10907978) has the molecular formula C38H30Zr+2 and a molecular weight of 577.88 g/mol.

Molecular Properties

Compound NameCID 10907978
PubChem CID10907978
Molecular FormulaC38H30Zr+2
Molecular Weight577.88 g/mol
Exact Mass576.14
IUPAC Name—
SMILES[C-](=C(C(=[C-]/c1ccccc1)/c1ccccc1)\c1ccccc1)\c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+4]
InChIInChI=1S/C28H20.2C5H5.Zr/c1-5-13-23(14-6-1)21-27(25-17-9-3-10-18-25)28(26-19-11-4-12-20-26)22-24-15-7-2-8-16-24;2*1-2-4-5-3-1;/h1-20H;2*1-5H;/q-2;;;+4
InChIKeyLZAYOTNJFPHLEF-UHFFFAOYSA-N
XLogP8.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.88
LogP ≤ 58.90
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 10907978?
The IUPAC name of CID 10907978 (CID 10907978) is not available.
What is the SMILES notation for CID 10907978?
The canonical SMILES for CID 10907978 is [C-](=C(C(=[C-]/c1ccccc1)/c1ccccc1)\c1ccccc1)\c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+4].
What is the InChIKey of CID 10907978?
The InChIKey is LZAYOTNJFPHLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20.2C5H5.Zr/c1-5-13-23(14-6-1)21-27(25-17-9-3-10-18-25)28(26-19-11-4-12-20-26)22-24-15-7-2-8-16-24;2*1-2-4-5-3-1;/h1-20H;2*1-5H;/q-2;;;+4.
What are the key properties of CID 10907978?
CID 10907978 has a molecular weight of 577.88 g/mol, XLogP of 8.90, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10907978 is sourced from PubChem (CID 10907978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).