CID 10939703

C27H29PZr+2 — CID 10939703

IUPAC—
SMILESC(#Cc1ccccc1)c1ccccc1.CP(C)C.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2]
InChIInChI=1S/C14H10.2C5H5.C3H9P.Zr/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;2*1-2-4-5-3-1;1-4(2)3;/h1-10H;2*1-5H;1-3H3;/q;;;;+2
InChIKeyTYASFQSOUCPZLD-UHFFFAOYSA-N
MW475.73 g/mol
LogP6.48
Rot. Bonds

About CID 10939703

CID 10939703 (PubChem CID 10939703) has the molecular formula C27H29PZr+2 and a molecular weight of 475.73 g/mol.

Molecular Properties

Compound NameCID 10939703
PubChem CID10939703
Molecular FormulaC27H29PZr+2
Molecular Weight475.73 g/mol
Exact Mass474.10
IUPAC Name—
SMILESC(#Cc1ccccc1)c1ccccc1.CP(C)C.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2]
InChIInChI=1S/C14H10.2C5H5.C3H9P.Zr/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;2*1-2-4-5-3-1;1-4(2)3;/h1-10H;2*1-5H;1-3H3;/q;;;;+2
InChIKeyTYASFQSOUCPZLD-UHFFFAOYSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.73
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 10939703?
The IUPAC name of CID 10939703 (CID 10939703) is not available.
What is the SMILES notation for CID 10939703?
The canonical SMILES for CID 10939703 is C(#Cc1ccccc1)c1ccccc1.CP(C)C.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2].
What is the InChIKey of CID 10939703?
The InChIKey is TYASFQSOUCPZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10.2C5H5.C3H9P.Zr/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;2*1-2-4-5-3-1;1-4(2)3;/h1-10H;2*1-5H;1-3H3;/q;;;;+2.
What are the key properties of CID 10939703?
CID 10939703 has a molecular weight of 475.73 g/mol, XLogP of 6.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10939703 is sourced from PubChem (CID 10939703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).