CID 157188034

C32H28Cl4SiZr — CID 157188034

IUPAC—
SMILESCCC1=Cc2c(-c3c(Cl)cccc3Cl)cccc2C1c1[c-]ccc2c1Cc1ccccc1-2.C[SiH]C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C30H21Cl2.C2H7Si.2ClH.Zr/c1-2-18-16-26-23(12-6-13-24(26)30-27(31)14-7-15-28(30)32)29(18)22-11-5-10-21-20-9-4-3-8-19(20)17-25(21)22;1-3-2;;;/h3-10,12-16,29H,2,17H2,1H3;3H,1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyVMXYICGLKQBFIV-UHFFFAOYSA-L
MW673.70 g/mol
LogP3.50
Rot. Bonds3

About CID 157188034

CID 157188034 (PubChem CID 157188034) has the molecular formula C32H28Cl4SiZr and a molecular weight of 673.70 g/mol.

Molecular Properties

Compound NameCID 157188034
PubChem CID157188034
Molecular FormulaC32H28Cl4SiZr
Molecular Weight673.70 g/mol
Exact Mass669.98
IUPAC Name—
SMILESCCC1=Cc2c(-c3c(Cl)cccc3Cl)cccc2C1c1[c-]ccc2c1Cc1ccccc1-2.C[SiH]C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C30H21Cl2.C2H7Si.2ClH.Zr/c1-2-18-16-26-23(12-6-13-24(26)30-27(31)14-7-15-28(30)32)29(18)22-11-5-10-21-20-9-4-3-8-19(20)17-25(21)22;1-3-2;;;/h3-10,12-16,29H,2,17H2,1H3;3H,1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyVMXYICGLKQBFIV-UHFFFAOYSA-L
XLogP3.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.70
LogP ≤ 53.50
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 157188034?
The IUPAC name of CID 157188034 (CID 157188034) is not available.
What is the SMILES notation for CID 157188034?
The canonical SMILES for CID 157188034 is CCC1=Cc2c(-c3c(Cl)cccc3Cl)cccc2C1c1[c-]ccc2c1Cc1ccccc1-2.C[SiH]C.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 157188034?
The InChIKey is VMXYICGLKQBFIV-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H21Cl2.C2H7Si.2ClH.Zr/c1-2-18-16-26-23(12-6-13-24(26)30-27(31)14-7-15-28(30)32)29(18)22-11-5-10-21-20-9-4-3-8-19(20)17-25(21)22;1-3-2;;;/h3-10,12-16,29H,2,17H2,1H3;3H,1-2H3;2*1H;/q-1;;;;+3/p-2.
What are the key properties of CID 157188034?
CID 157188034 has a molecular weight of 673.70 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157188034 is sourced from PubChem (CID 157188034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).