CID 173104105

C29H40Cl2SSiZr — CID 173104105

IUPAC—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.[H]/[C-]=C(/C)CCS
InChIInChI=1S/C22H25.C5H9S.C2H6Si.2ClH.Zr/c1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;1-5(2)3-4-6;1-3-2;;;/h6-15H,1-5H3;1,6H,3-4H2,2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyKOLHEGOASMNZIT-UHFFFAOYSA-L
MW610.92 g/mol
LogP10.50
Rot. Bonds4

About CID 173104105

CID 173104105 (PubChem CID 173104105) has the molecular formula C29H40Cl2SSiZr and a molecular weight of 610.92 g/mol.

Molecular Properties

Compound NameCID 173104105
PubChem CID173104105
Molecular FormulaC29H40Cl2SSiZr
Molecular Weight610.92 g/mol
Exact Mass608.10
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.[H]/[C-]=C(/C)CCS
InChIInChI=1S/C22H25.C5H9S.C2H6Si.2ClH.Zr/c1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;1-5(2)3-4-6;1-3-2;;;/h6-15H,1-5H3;1,6H,3-4H2,2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyKOLHEGOASMNZIT-UHFFFAOYSA-L
XLogP10.50
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.92
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173104105?
The IUPAC name of CID 173104105 (CID 173104105) is not available.
What is the SMILES notation for CID 173104105?
The canonical SMILES for CID 173104105 is CC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.[H]/[C-]=C(/C)CCS.
What is the InChIKey of CID 173104105?
The InChIKey is KOLHEGOASMNZIT-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H25.C5H9S.C2H6Si.2ClH.Zr/c1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;1-5(2)3-4-6;1-3-2;;;/h6-15H,1-5H3;1,6H,3-4H2,2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173104105?
CID 173104105 has a molecular weight of 610.92 g/mol, XLogP of 10.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173104105 is sourced from PubChem (CID 173104105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).