CID 172693702

C33H29Cl2SiZr — CID 172693702

IUPAC—
SMILES[Cl-].[Cl-].[H][Si]=C(c1cccc(C)c1)c1cccc(C)c1.[Zr+4].[c-]1cccc2c1Cc1ccccc1-2.c1cc[cH-]c1
InChIInChI=1S/C15H15Si.C13H9.C5H5.2ClH.Zr/c1-11-5-3-7-13(9-11)15(16)14-8-4-6-12(2)10-14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-4-5-3-1;;;/h3-10,16H,1-2H3;1-5,7-8H,9H2;1-5H;2*1H;/q;2*-1;;;+4/p-2
InChIKeyPWEGKDKKTRECFA-UHFFFAOYSA-L
MW615.81 g/mol
LogP1.24
Rot. Bonds2

About CID 172693702

CID 172693702 (PubChem CID 172693702) has the molecular formula C33H29Cl2SiZr and a molecular weight of 615.81 g/mol.

Molecular Properties

Compound NameCID 172693702
PubChem CID172693702
Molecular FormulaC33H29Cl2SiZr
Molecular Weight615.81 g/mol
Exact Mass613.05
IUPAC Name—
SMILES[Cl-].[Cl-].[H][Si]=C(c1cccc(C)c1)c1cccc(C)c1.[Zr+4].[c-]1cccc2c1Cc1ccccc1-2.c1cc[cH-]c1
InChIInChI=1S/C15H15Si.C13H9.C5H5.2ClH.Zr/c1-11-5-3-7-13(9-11)15(16)14-8-4-6-12(2)10-14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-4-5-3-1;;;/h3-10,16H,1-2H3;1-5,7-8H,9H2;1-5H;2*1H;/q;2*-1;;;+4/p-2
InChIKeyPWEGKDKKTRECFA-UHFFFAOYSA-L
XLogP1.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.81
LogP ≤ 51.24
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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Frequently Asked Questions

What is the IUPAC name of CID 172693702?
The IUPAC name of CID 172693702 (CID 172693702) is not available.
What is the SMILES notation for CID 172693702?
The canonical SMILES for CID 172693702 is [Cl-].[Cl-].[H][Si]=C(c1cccc(C)c1)c1cccc(C)c1.[Zr+4].[c-]1cccc2c1Cc1ccccc1-2.c1cc[cH-]c1.
What is the InChIKey of CID 172693702?
The InChIKey is PWEGKDKKTRECFA-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H15Si.C13H9.C5H5.2ClH.Zr/c1-11-5-3-7-13(9-11)15(16)14-8-4-6-12(2)10-14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-4-5-3-1;;;/h3-10,16H,1-2H3;1-5,7-8H,9H2;1-5H;2*1H;/q;2*-1;;;+4/p-2.
What are the key properties of CID 172693702?
CID 172693702 has a molecular weight of 615.81 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172693702 is sourced from PubChem (CID 172693702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).