CID 87676975

C31H30Cl2SiZr — CID 87676975

IUPAC—
SMILESC1=CC(CCC[CH-]C2C(C3C=Cc4ccccc43)[Si]2Cc2ccccc2)c2ccccc21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C31H30Si.2ClH.Zr/c1-2-10-23(11-3-1)22-32-30(31(32)29-21-20-26-14-5-8-16-28(26)29)17-9-6-13-25-19-18-24-12-4-7-15-27(24)25;;;/h1-5,7-8,10-12,14-21,25,29-31H,6,9,13,22H2;2*1H;/q-1;;;+3/p-2
InChIKeyZZEHTNFMVVWUEF-UHFFFAOYSA-L
MW592.80 g/mol
LogP2.02
Rot. Bonds8

About CID 87676975

CID 87676975 (PubChem CID 87676975) has the molecular formula C31H30Cl2SiZr and a molecular weight of 592.80 g/mol.

Molecular Properties

Compound NameCID 87676975
PubChem CID87676975
Molecular FormulaC31H30Cl2SiZr
Molecular Weight592.80 g/mol
Exact Mass590.05
IUPAC Name—
SMILESC1=CC(CCC[CH-]C2C(C3C=Cc4ccccc43)[Si]2Cc2ccccc2)c2ccccc21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C31H30Si.2ClH.Zr/c1-2-10-23(11-3-1)22-32-30(31(32)29-21-20-26-14-5-8-16-28(26)29)17-9-6-13-25-19-18-24-12-4-7-15-27(24)25;;;/h1-5,7-8,10-12,14-21,25,29-31H,6,9,13,22H2;2*1H;/q-1;;;+3/p-2
InChIKeyZZEHTNFMVVWUEF-UHFFFAOYSA-L
XLogP2.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.80
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87676975?
The IUPAC name of CID 87676975 (CID 87676975) is not available.
What is the SMILES notation for CID 87676975?
The canonical SMILES for CID 87676975 is C1=CC(CCC[CH-]C2C(C3C=Cc4ccccc43)[Si]2Cc2ccccc2)c2ccccc21.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 87676975?
The InChIKey is ZZEHTNFMVVWUEF-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H30Si.2ClH.Zr/c1-2-10-23(11-3-1)22-32-30(31(32)29-21-20-26-14-5-8-16-28(26)29)17-9-6-13-25-19-18-24-12-4-7-15-27(24)25;;;/h1-5,7-8,10-12,14-21,25,29-31H,6,9,13,22H2;2*1H;/q-1;;;+3/p-2.
What are the key properties of CID 87676975?
CID 87676975 has a molecular weight of 592.80 g/mol, XLogP of 2.02, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87676975 is sourced from PubChem (CID 87676975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).