CID 174633409

C38H35Cl2SiZr — CID 174633409

IUPAC—
SMILESCC(C)CC1=Cc2c(-c3cccc4ccccc34)cccc2C1c1[c-]ccc2c1Cc1ccccc1-2.C[Si]C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C36H29.C2H6Si.2ClH.Zr/c1-23(2)20-26-22-35-31(29-15-7-12-24-10-3-5-13-27(24)29)17-9-19-33(35)36(26)32-18-8-16-30-28-14-6-4-11-25(28)21-34(30)32;1-3-2;;;/h3-17,19,22-23,36H,20-21H2,1-2H3;1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyPXCGIXQBQMQPSU-UHFFFAOYSA-L
MW681.91 g/mol
LogP4.25
Rot. Bonds4

About CID 174633409

CID 174633409 (PubChem CID 174633409) has the molecular formula C38H35Cl2SiZr and a molecular weight of 681.91 g/mol.

Molecular Properties

Compound NameCID 174633409
PubChem CID174633409
Molecular FormulaC38H35Cl2SiZr
Molecular Weight681.91 g/mol
Exact Mass679.09
IUPAC Name—
SMILESCC(C)CC1=Cc2c(-c3cccc4ccccc34)cccc2C1c1[c-]ccc2c1Cc1ccccc1-2.C[Si]C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C36H29.C2H6Si.2ClH.Zr/c1-23(2)20-26-22-35-31(29-15-7-12-24-10-3-5-13-27(24)29)17-9-19-33(35)36(26)32-18-8-16-30-28-14-6-4-11-25(28)21-34(30)32;1-3-2;;;/h3-17,19,22-23,36H,20-21H2,1-2H3;1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyPXCGIXQBQMQPSU-UHFFFAOYSA-L
XLogP4.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.91
LogP ≤ 54.25
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 174633409?
The IUPAC name of CID 174633409 (CID 174633409) is not available.
What is the SMILES notation for CID 174633409?
The canonical SMILES for CID 174633409 is CC(C)CC1=Cc2c(-c3cccc4ccccc34)cccc2C1c1[c-]ccc2c1Cc1ccccc1-2.C[Si]C.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 174633409?
The InChIKey is PXCGIXQBQMQPSU-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H29.C2H6Si.2ClH.Zr/c1-23(2)20-26-22-35-31(29-15-7-12-24-10-3-5-13-27(24)29)17-9-19-33(35)36(26)32-18-8-16-30-28-14-6-4-11-25(28)21-34(30)32;1-3-2;;;/h3-17,19,22-23,36H,20-21H2,1-2H3;1-2H3;2*1H;/q-1;;;;+3/p-2.
What are the key properties of CID 174633409?
CID 174633409 has a molecular weight of 681.91 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174633409 is sourced from PubChem (CID 174633409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).