CID 173020337

C40H44Cl2SiZr — CID 173020337

IUPAC—
SMILESCC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4].c1ccc(C[Si]Cc2ccccc2)cc1
InChIInChI=1S/C21H25.C14H14Si.C5H5.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-2-4-5-3-1;;;/h7-10,12H,11H2,1-6H3;1-10H,11-12H2;1-3H,4H2;2*1H;/q-1;;-1;;;+4/p-2
InChIKeyLFFFNLNPVIHMAO-UHFFFAOYSA-L
MW715.01 g/mol
LogP4.06
Rot. Bonds4

About CID 173020337

CID 173020337 (PubChem CID 173020337) has the molecular formula C40H44Cl2SiZr and a molecular weight of 715.01 g/mol.

Molecular Properties

Compound NameCID 173020337
PubChem CID173020337
Molecular FormulaC40H44Cl2SiZr
Molecular Weight715.01 g/mol
Exact Mass712.16
IUPAC Name—
SMILESCC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4].c1ccc(C[Si]Cc2ccccc2)cc1
InChIInChI=1S/C21H25.C14H14Si.C5H5.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-2-4-5-3-1;;;/h7-10,12H,11H2,1-6H3;1-10H,11-12H2;1-3H,4H2;2*1H;/q-1;;-1;;;+4/p-2
InChIKeyLFFFNLNPVIHMAO-UHFFFAOYSA-L
XLogP4.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.01
LogP ≤ 54.06
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 173020337?
The IUPAC name of CID 173020337 (CID 173020337) is not available.
What is the SMILES notation for CID 173020337?
The canonical SMILES for CID 173020337 is CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4].c1ccc(C[Si]Cc2ccccc2)cc1.
What is the InChIKey of CID 173020337?
The InChIKey is LFFFNLNPVIHMAO-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C14H14Si.C5H5.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-2-4-5-3-1;;;/h7-10,12H,11H2,1-6H3;1-10H,11-12H2;1-3H,4H2;2*1H;/q-1;;-1;;;+4/p-2.
What are the key properties of CID 173020337?
CID 173020337 has a molecular weight of 715.01 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173020337 is sourced from PubChem (CID 173020337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).