CID 172847750

C22H33Br2SiZr — CID 172847750

IUPAC—
SMILESC1=CCC2CC[CH-]C2=C1.C1=CCC2CC[CH-]C2=C1.CC[SiH]CC.[Br-].[Br-].[Zr+4]
InChIInChI=1S/2C9H11.C4H11Si.2BrH.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;1-3-5-4-2;;;/h2*1-2,4,6,9H,3,5,7H2;5H,3-4H2,1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyCOTFIQQTBRXGJV-UHFFFAOYSA-L
MW576.62 g/mol
LogP0.28
Rot. Bonds2

About CID 172847750

CID 172847750 (PubChem CID 172847750) has the molecular formula C22H33Br2SiZr and a molecular weight of 576.62 g/mol.

Molecular Properties

Compound NameCID 172847750
PubChem CID172847750
Molecular FormulaC22H33Br2SiZr
Molecular Weight576.62 g/mol
Exact Mass572.98
IUPAC Name—
SMILESC1=CCC2CC[CH-]C2=C1.C1=CCC2CC[CH-]C2=C1.CC[SiH]CC.[Br-].[Br-].[Zr+4]
InChIInChI=1S/2C9H11.C4H11Si.2BrH.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;1-3-5-4-2;;;/h2*1-2,4,6,9H,3,5,7H2;5H,3-4H2,1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyCOTFIQQTBRXGJV-UHFFFAOYSA-L
XLogP0.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.62
LogP ≤ 50.28
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 172847750?
The IUPAC name of CID 172847750 (CID 172847750) is not available.
What is the SMILES notation for CID 172847750?
The canonical SMILES for CID 172847750 is C1=CCC2CC[CH-]C2=C1.C1=CCC2CC[CH-]C2=C1.CC[SiH]CC.[Br-].[Br-].[Zr+4].
What is the InChIKey of CID 172847750?
The InChIKey is COTFIQQTBRXGJV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H11.C4H11Si.2BrH.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;1-3-5-4-2;;;/h2*1-2,4,6,9H,3,5,7H2;5H,3-4H2,1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 172847750?
CID 172847750 has a molecular weight of 576.62 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172847750 is sourced from PubChem (CID 172847750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).