CID 87188683

C43H46Cl2SiZr-4 — CID 87188683

IUPAC—
SMILESCc1cc2c(-c3cccc4ccccc34)ccc(C)c2[cH-]1.Cc1cccc(-c2cccc3[cH-]c(C(C)C)cc23)c1C.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C21H17.C20H21.2CH3.2ClH.Si.Zr/c1-14-12-20-15(2)10-11-19(21(20)13-14)18-9-5-7-16-6-3-4-8-17(16)18;1-13(2)17-11-16-8-6-10-19(20(16)12-17)18-9-5-7-14(3)15(18)4;;;;;;/h3-13H,1-2H3;5-13H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyCBLMVIDNQVEJQD-UHFFFAOYSA-N
MW753.06 g/mol
LogP13.32
Rot. Bonds3

About CID 87188683

CID 87188683 (PubChem CID 87188683) has the molecular formula C43H46Cl2SiZr-4 and a molecular weight of 753.06 g/mol.

Molecular Properties

Compound NameCID 87188683
PubChem CID87188683
Molecular FormulaC43H46Cl2SiZr-4
Molecular Weight753.06 g/mol
Exact Mass750.18
IUPAC Name—
SMILESCc1cc2c(-c3cccc4ccccc34)ccc(C)c2[cH-]1.Cc1cccc(-c2cccc3[cH-]c(C(C)C)cc23)c1C.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C21H17.C20H21.2CH3.2ClH.Si.Zr/c1-14-12-20-15(2)10-11-19(21(20)13-14)18-9-5-7-16-6-3-4-8-17(16)18;1-13(2)17-11-16-8-6-10-19(20(16)12-17)18-9-5-7-14(3)15(18)4;;;;;;/h3-13H,1-2H3;5-13H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyCBLMVIDNQVEJQD-UHFFFAOYSA-N
XLogP13.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.06
LogP ≤ 513.32
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 87188683?
The IUPAC name of CID 87188683 (CID 87188683) is not available.
What is the SMILES notation for CID 87188683?
The canonical SMILES for CID 87188683 is Cc1cc2c(-c3cccc4ccccc34)ccc(C)c2[cH-]1.Cc1cccc(-c2cccc3[cH-]c(C(C)C)cc23)c1C.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87188683?
The InChIKey is CBLMVIDNQVEJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17.C20H21.2CH3.2ClH.Si.Zr/c1-14-12-20-15(2)10-11-19(21(20)13-14)18-9-5-7-16-6-3-4-8-17(16)18;1-13(2)17-11-16-8-6-10-19(20(16)12-17)18-9-5-7-14(3)15(18)4;;;;;;/h3-13H,1-2H3;5-13H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87188683?
CID 87188683 has a molecular weight of 753.06 g/mol, XLogP of 13.32, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87188683 is sourced from PubChem (CID 87188683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).