CID 87933487

C45H38Cl2OSiZr-4 — CID 87933487

IUPAC—
SMILESCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1coc(-c2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)c1
InChIInChI=1S/C23H15O.C20H15.2CH3.2ClH.Si.Zr/c1-2-9-19-16(6-1)7-3-10-20(19)21-11-4-8-17-14-18(15-22(17)21)23-12-5-13-24-23;1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;;;;;;/h1-15H;2-13H,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyDSIYDZOUEYPVLK-UHFFFAOYSA-N
MW785.01 g/mol
LogP13.69
Rot. Bonds3

About CID 87933487

CID 87933487 (PubChem CID 87933487) has the molecular formula C45H38Cl2OSiZr-4 and a molecular weight of 785.01 g/mol.

Molecular Properties

Compound NameCID 87933487
PubChem CID87933487
Molecular FormulaC45H38Cl2OSiZr-4
Molecular Weight785.01 g/mol
Exact Mass782.11
IUPAC Name—
SMILESCc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1coc(-c2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)c1
InChIInChI=1S/C23H15O.C20H15.2CH3.2ClH.Si.Zr/c1-2-9-19-16(6-1)7-3-10-20(19)21-11-4-8-17-14-18(15-22(17)21)23-12-5-13-24-23;1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;;;;;;/h1-15H;2-13H,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyDSIYDZOUEYPVLK-UHFFFAOYSA-N
XLogP13.69
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.01
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 87933487?
The IUPAC name of CID 87933487 (CID 87933487) is not available.
What is the SMILES notation for CID 87933487?
The canonical SMILES for CID 87933487 is Cc1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1coc(-c2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)c1.
What is the InChIKey of CID 87933487?
The InChIKey is DSIYDZOUEYPVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15O.C20H15.2CH3.2ClH.Si.Zr/c1-2-9-19-16(6-1)7-3-10-20(19)21-11-4-8-17-14-18(15-22(17)21)23-12-5-13-24-23;1-14-12-16-8-5-11-19(20(16)13-14)18-10-4-7-15-6-2-3-9-17(15)18;;;;;;/h1-15H;2-13H,1H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87933487?
CID 87933487 has a molecular weight of 785.01 g/mol, XLogP of 13.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87933487 is sourced from PubChem (CID 87933487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).