CID 87358362

C56H50Cl2O2SiZr-4 — CID 87358362

IUPAC—
SMILESCc1ccc(-c2cc3c(-c4ccc(-c5ccccc5)cc4)c(C)ccc3[cH-]2)o1.Cc1ccc(-c2cc3c(-c4ccc(-c5ccccc5)cc4)c(C)ccc3[cH-]2)o1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C27H21O.2CH3.2ClH.Si.Zr/c2*1-18-8-10-23-16-24(26-15-9-19(2)28-26)17-25(23)27(18)22-13-11-21(12-14-22)20-6-4-3-5-7-20;;;;;;/h2*3-17H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyXPZYBSBYGQHWPY-UHFFFAOYSA-N
MW945.23 g/mol
LogP16.90
Rot. Bonds6

About CID 87358362

CID 87358362 (PubChem CID 87358362) has the molecular formula C56H50Cl2O2SiZr-4 and a molecular weight of 945.23 g/mol.

Molecular Properties

Compound NameCID 87358362
PubChem CID87358362
Molecular FormulaC56H50Cl2O2SiZr-4
Molecular Weight945.23 g/mol
Exact Mass942.20
IUPAC Name—
SMILESCc1ccc(-c2cc3c(-c4ccc(-c5ccccc5)cc4)c(C)ccc3[cH-]2)o1.Cc1ccc(-c2cc3c(-c4ccc(-c5ccccc5)cc4)c(C)ccc3[cH-]2)o1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C27H21O.2CH3.2ClH.Si.Zr/c2*1-18-8-10-23-16-24(26-15-9-19(2)28-26)17-25(23)27(18)22-13-11-21(12-14-22)20-6-4-3-5-7-20;;;;;;/h2*3-17H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyXPZYBSBYGQHWPY-UHFFFAOYSA-N
XLogP16.90
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.23
LogP ≤ 516.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 87358362?
The IUPAC name of CID 87358362 (CID 87358362) is not available.
What is the SMILES notation for CID 87358362?
The canonical SMILES for CID 87358362 is Cc1ccc(-c2cc3c(-c4ccc(-c5ccccc5)cc4)c(C)ccc3[cH-]2)o1.Cc1ccc(-c2cc3c(-c4ccc(-c5ccccc5)cc4)c(C)ccc3[cH-]2)o1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87358362?
The InChIKey is XPZYBSBYGQHWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H21O.2CH3.2ClH.Si.Zr/c2*1-18-8-10-23-16-24(26-15-9-19(2)28-26)17-25(23)27(18)22-13-11-21(12-14-22)20-6-4-3-5-7-20;;;;;;/h2*3-17H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87358362?
CID 87358362 has a molecular weight of 945.23 g/mol, XLogP of 16.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87358362 is sourced from PubChem (CID 87358362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).