CID 173019871

C40H46SiZr — CID 173019871

IUPAC—
SMILESCc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.[CH2-]CCC.[CH2-]CCC.[Zr+4].c1ccc([Si]c2ccccc2)cc1
InChIInChI=1S/C12H10Si.2C10H9.2C4H9.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-8-6-9-4-2-3-5-10(9)7-8;2*1-3-4-2;/h1-10H;2*2-7H,1H3;2*1,3-4H2,2H3;/q;4*-1;+4
InChIKeyOHNZQNINRXIMPN-UHFFFAOYSA-N
MW646.12 g/mol
LogP10.31
Rot. Bonds4

About CID 173019871

CID 173019871 (PubChem CID 173019871) has the molecular formula C40H46SiZr and a molecular weight of 646.12 g/mol.

Molecular Properties

Compound NameCID 173019871
PubChem CID173019871
Molecular FormulaC40H46SiZr
Molecular Weight646.12 g/mol
Exact Mass644.24
IUPAC Name—
SMILESCc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.[CH2-]CCC.[CH2-]CCC.[Zr+4].c1ccc([Si]c2ccccc2)cc1
InChIInChI=1S/C12H10Si.2C10H9.2C4H9.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-8-6-9-4-2-3-5-10(9)7-8;2*1-3-4-2;/h1-10H;2*2-7H,1H3;2*1,3-4H2,2H3;/q;4*-1;+4
InChIKeyOHNZQNINRXIMPN-UHFFFAOYSA-N
XLogP10.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.12
LogP ≤ 510.31
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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CID 132989110
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CID 87107737
CID 87107737
dipropylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide);dichloride
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Frequently Asked Questions

What is the IUPAC name of CID 173019871?
The IUPAC name of CID 173019871 (CID 173019871) is not available.
What is the SMILES notation for CID 173019871?
The canonical SMILES for CID 173019871 is Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.[CH2-]CCC.[CH2-]CCC.[Zr+4].c1ccc([Si]c2ccccc2)cc1.
What is the InChIKey of CID 173019871?
The InChIKey is OHNZQNINRXIMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Si.2C10H9.2C4H9.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-8-6-9-4-2-3-5-10(9)7-8;2*1-3-4-2;/h1-10H;2*2-7H,1H3;2*1,3-4H2,2H3;/q;4*-1;+4.
What are the key properties of CID 173019871?
CID 173019871 has a molecular weight of 646.12 g/mol, XLogP of 10.31, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173019871 is sourced from PubChem (CID 173019871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).