CID 87481733

C26H25Cl2SiZr-3 — CID 87481733

IUPAC—
SMILESCc1cc(-c2cc3ccccc3[cH-]2)c2c(ccc3ccccc32)c1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C24H17.2CH3.2ClH.Si.Zr/c1-16-12-20-11-10-17-6-4-5-9-22(17)24(20)23(13-16)21-14-18-7-2-3-8-19(18)15-21;;;;;;/h2-15H,1H3;2*1H3;2*1H;;/q3*-1;;;;
InChIKeyUZMFKDQHDDMRSJ-UHFFFAOYSA-N
MW527.70 g/mol
LogP8.20
Rot. Bonds1

About CID 87481733

CID 87481733 (PubChem CID 87481733) has the molecular formula C26H25Cl2SiZr-3 and a molecular weight of 527.70 g/mol.

Molecular Properties

Compound NameCID 87481733
PubChem CID87481733
Molecular FormulaC26H25Cl2SiZr-3
Molecular Weight527.70 g/mol
Exact Mass525.02
IUPAC Name—
SMILESCc1cc(-c2cc3ccccc3[cH-]2)c2c(ccc3ccccc32)c1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C24H17.2CH3.2ClH.Si.Zr/c1-16-12-20-11-10-17-6-4-5-9-22(17)24(20)23(13-16)21-14-18-7-2-3-8-19(18)15-21;;;;;;/h2-15H,1H3;2*1H3;2*1H;;/q3*-1;;;;
InChIKeyUZMFKDQHDDMRSJ-UHFFFAOYSA-N
XLogP8.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.70
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87481733?
The IUPAC name of CID 87481733 (CID 87481733) is not available.
What is the SMILES notation for CID 87481733?
The canonical SMILES for CID 87481733 is Cc1cc(-c2cc3ccccc3[cH-]2)c2c(ccc3ccccc32)c1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87481733?
The InChIKey is UZMFKDQHDDMRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17.2CH3.2ClH.Si.Zr/c1-16-12-20-11-10-17-6-4-5-9-22(17)24(20)23(13-16)21-14-18-7-2-3-8-19(18)15-21;;;;;;/h2-15H,1H3;2*1H3;2*1H;;/q3*-1;;;;.
What are the key properties of CID 87481733?
CID 87481733 has a molecular weight of 527.70 g/mol, XLogP of 8.20, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87481733 is sourced from PubChem (CID 87481733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).