CID 172998775

C36H31Cl2SiZr — CID 172998775

IUPAC—
SMILESCCC1=Cc2c(-c3cccc4ccccc34)cccc2C1c1cccc2c1[cH-]c1ccccc12.C[Si]C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C34H25.C2H6Si.2ClH.Zr/c1-2-22-20-32-29(27-15-7-12-23-10-3-5-13-25(23)27)17-9-19-30(32)34(22)31-18-8-16-28-26-14-6-4-11-24(26)21-33(28)31;1-3-2;;;/h3-21,34H,2H2,1H3;1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyJDXHDCLNBHIKLD-UHFFFAOYSA-L
MW653.86 g/mol
LogP4.26
Rot. Bonds3

About CID 172998775

CID 172998775 (PubChem CID 172998775) has the molecular formula C36H31Cl2SiZr and a molecular weight of 653.86 g/mol.

Molecular Properties

Compound NameCID 172998775
PubChem CID172998775
Molecular FormulaC36H31Cl2SiZr
Molecular Weight653.86 g/mol
Exact Mass651.06
IUPAC Name—
SMILESCCC1=Cc2c(-c3cccc4ccccc34)cccc2C1c1cccc2c1[cH-]c1ccccc12.C[Si]C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C34H25.C2H6Si.2ClH.Zr/c1-2-22-20-32-29(27-15-7-12-23-10-3-5-13-25(23)27)17-9-19-30(32)34(22)31-18-8-16-28-26-14-6-4-11-24(26)21-33(28)31;1-3-2;;;/h3-21,34H,2H2,1H3;1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyJDXHDCLNBHIKLD-UHFFFAOYSA-L
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.86
LogP ≤ 54.26
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 172998921
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CID 172998907
CID 172998907
1-[1-[2-(4-naphthalen-1-yl-2-propyl-1H-inden-1-yl)propan-2-yl]-2-propyl-1H-inden-4-yl]naphthalene
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CID 18628506
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CID 174633409
ethylidenezirconium(2+);1-[1-(9H-fluoren-9-id-1-yl)-1H-inden-2-yl]propan-2-yloxy-trimethylsilane;dichloride
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CID 173301069

Frequently Asked Questions

What is the IUPAC name of CID 172998775?
The IUPAC name of CID 172998775 (CID 172998775) is not available.
What is the SMILES notation for CID 172998775?
The canonical SMILES for CID 172998775 is CCC1=Cc2c(-c3cccc4ccccc34)cccc2C1c1cccc2c1[cH-]c1ccccc12.C[Si]C.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 172998775?
The InChIKey is JDXHDCLNBHIKLD-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H25.C2H6Si.2ClH.Zr/c1-2-22-20-32-29(27-15-7-12-23-10-3-5-13-25(23)27)17-9-19-30(32)34(22)31-18-8-16-28-26-14-6-4-11-24(26)21-33(28)31;1-3-2;;;/h3-21,34H,2H2,1H3;1-2H3;2*1H;/q-1;;;;+3/p-2.
What are the key properties of CID 172998775?
CID 172998775 has a molecular weight of 653.86 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172998775 is sourced from PubChem (CID 172998775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).