CID 172774837

C32H45Br2SiZr — CID 172774837

IUPAC—
SMILESCCCCc1[cH-]c2ccccc2c1C.CCCCc1[cH-]c2ccccc2c1C.CC[SiH]CC.[Br-].[Br-].[Zr+4]
InChIInChI=1S/2C14H17.C4H11Si.2BrH.Zr/c2*1-3-4-7-12-10-13-8-5-6-9-14(13)11(12)2;1-3-5-4-2;;;/h2*5-6,8-10H,3-4,7H2,1-2H3;5H,3-4H2,1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyQXCFHDXOXNVBIH-UHFFFAOYSA-L
MW708.83 g/mol
LogP3.72
Rot. Bonds8

About CID 172774837

CID 172774837 (PubChem CID 172774837) has the molecular formula C32H45Br2SiZr and a molecular weight of 708.83 g/mol.

Molecular Properties

Compound NameCID 172774837
PubChem CID172774837
Molecular FormulaC32H45Br2SiZr
Molecular Weight708.83 g/mol
Exact Mass705.07
IUPAC Name—
SMILESCCCCc1[cH-]c2ccccc2c1C.CCCCc1[cH-]c2ccccc2c1C.CC[SiH]CC.[Br-].[Br-].[Zr+4]
InChIInChI=1S/2C14H17.C4H11Si.2BrH.Zr/c2*1-3-4-7-12-10-13-8-5-6-9-14(13)11(12)2;1-3-5-4-2;;;/h2*5-6,8-10H,3-4,7H2,1-2H3;5H,3-4H2,1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyQXCFHDXOXNVBIH-UHFFFAOYSA-L
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.83
LogP ≤ 53.72
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 172774837?
The IUPAC name of CID 172774837 (CID 172774837) is not available.
What is the SMILES notation for CID 172774837?
The canonical SMILES for CID 172774837 is CCCCc1[cH-]c2ccccc2c1C.CCCCc1[cH-]c2ccccc2c1C.CC[SiH]CC.[Br-].[Br-].[Zr+4].
What is the InChIKey of CID 172774837?
The InChIKey is QXCFHDXOXNVBIH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H17.C4H11Si.2BrH.Zr/c2*1-3-4-7-12-10-13-8-5-6-9-14(13)11(12)2;1-3-5-4-2;;;/h2*5-6,8-10H,3-4,7H2,1-2H3;5H,3-4H2,1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 172774837?
CID 172774837 has a molecular weight of 708.83 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172774837 is sourced from PubChem (CID 172774837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).