CID 175762465

C35H38Cl2SiZr — CID 175762465

IUPAC—
SMILESCC1=C(C)C([Si](C)C)C(C)=C1C.[Cl-].[Cl-].[Zr+3].c1ccc(-c2ccccc2-c2c3c(cc4[cH-]ccc24)CCC3)cc1
InChIInChI=1S/C24H19.C11H19Si.2ClH.Zr/c1-2-8-17(9-3-1)20-12-4-5-13-23(20)24-21-14-6-10-18(21)16-19-11-7-15-22(19)24;1-7-8(2)10(4)11(9(7)3)12(5)6;;;/h1-6,8-10,12-14,16H,7,11,15H2;11H,1-6H3;2*1H;/q-1;;;;+3/p-2
InChIKeyKGFRMXMMIKEHTI-UHFFFAOYSA-L
MW648.91 g/mol
LogP4.18
Rot. Bonds3

About CID 175762465

CID 175762465 (PubChem CID 175762465) has the molecular formula C35H38Cl2SiZr and a molecular weight of 648.91 g/mol.

Molecular Properties

Compound NameCID 175762465
PubChem CID175762465
Molecular FormulaC35H38Cl2SiZr
Molecular Weight648.91 g/mol
Exact Mass646.12
IUPAC Name—
SMILESCC1=C(C)C([Si](C)C)C(C)=C1C.[Cl-].[Cl-].[Zr+3].c1ccc(-c2ccccc2-c2c3c(cc4[cH-]ccc24)CCC3)cc1
InChIInChI=1S/C24H19.C11H19Si.2ClH.Zr/c1-2-8-17(9-3-1)20-12-4-5-13-23(20)24-21-14-6-10-18(21)16-19-11-7-15-22(19)24;1-7-8(2)10(4)11(9(7)3)12(5)6;;;/h1-6,8-10,12-14,16H,7,11,15H2;11H,1-6H3;2*1H;/q-1;;;;+3/p-2
InChIKeyKGFRMXMMIKEHTI-UHFFFAOYSA-L
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.91
LogP ≤ 54.18
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 175762465?
The IUPAC name of CID 175762465 (CID 175762465) is not available.
What is the SMILES notation for CID 175762465?
The canonical SMILES for CID 175762465 is CC1=C(C)C([Si](C)C)C(C)=C1C.[Cl-].[Cl-].[Zr+3].c1ccc(-c2ccccc2-c2c3c(cc4[cH-]ccc24)CCC3)cc1.
What is the InChIKey of CID 175762465?
The InChIKey is KGFRMXMMIKEHTI-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H19.C11H19Si.2ClH.Zr/c1-2-8-17(9-3-1)20-12-4-5-13-23(20)24-21-14-6-10-18(21)16-19-11-7-15-22(19)24;1-7-8(2)10(4)11(9(7)3)12(5)6;;;/h1-6,8-10,12-14,16H,7,11,15H2;11H,1-6H3;2*1H;/q-1;;;;+3/p-2.
What are the key properties of CID 175762465?
CID 175762465 has a molecular weight of 648.91 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175762465 is sourced from PubChem (CID 175762465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).