CID 173212650

C98H100Cl6O6Si3Zr3 — CID 173212650

IUPAC—
SMILESCCc1cc2c(-c3ccc(C)o3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C)o3)cccc2[cH-]1.CCc1cc2c(-c3ccco3)cccc2[cH-]1.CCc1cc2c(-c3ccco3)cccc2[cH-]1.CCc1cc2c(-c3ccoc3)cccc2[cH-]1.CCc1cc2c(-c3ccoc3)cccc2[cH-]1.C[Si]C.C[Si]C.C[Si]C.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl
InChIInChI=1S/2C16H15O.4C15H13O.3C2H6Si.6ClH.3Zr/c2*1-3-12-9-13-5-4-6-14(15(13)10-12)16-8-7-11(2)17-16;2*1-2-11-9-12-5-3-6-13(14(12)10-11)15-7-4-8-16-15;2*1-2-11-8-12-4-3-5-14(15(12)9-11)13-6-7-16-10-13;3*1-3-2;;;;;;;;;/h2*4-10H,3H2,1-2H3;4*3-10H,2H2,1H3;3*1-2H3;6*1H;;;/q6*-1;;;;;;;;;;3*+4/p-6
InChIKeyRXCXQAWZIOWICG-UHFFFAOYSA-H
MW1944.52 g/mol
LogP33.39
Rot. Bonds12

About CID 173212650

CID 173212650 (PubChem CID 173212650) has the molecular formula C98H100Cl6O6Si3Zr3 and a molecular weight of 1944.52 g/mol.

Molecular Properties

Compound NameCID 173212650
PubChem CID173212650
Molecular FormulaC98H100Cl6O6Si3Zr3
Molecular Weight1944.52 g/mol
Exact Mass1936.21
IUPAC Name—
SMILESCCc1cc2c(-c3ccc(C)o3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C)o3)cccc2[cH-]1.CCc1cc2c(-c3ccco3)cccc2[cH-]1.CCc1cc2c(-c3ccco3)cccc2[cH-]1.CCc1cc2c(-c3ccoc3)cccc2[cH-]1.CCc1cc2c(-c3ccoc3)cccc2[cH-]1.C[Si]C.C[Si]C.C[Si]C.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl
InChIInChI=1S/2C16H15O.4C15H13O.3C2H6Si.6ClH.3Zr/c2*1-3-12-9-13-5-4-6-14(15(13)10-12)16-8-7-11(2)17-16;2*1-2-11-9-12-5-3-6-13(14(12)10-11)15-7-4-8-16-15;2*1-2-11-8-12-4-3-5-14(15(12)9-11)13-6-7-16-10-13;3*1-3-2;;;;;;;;;/h2*4-10H,3H2,1-2H3;4*3-10H,2H2,1H3;3*1-2H3;6*1H;;;/q6*-1;;;;;;;;;;3*+4/p-6
InChIKeyRXCXQAWZIOWICG-UHFFFAOYSA-H
XLogP33.39
TPSA78.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001944.52
LogP ≤ 533.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 173212650?
The IUPAC name of CID 173212650 (CID 173212650) is not available.
What is the SMILES notation for CID 173212650?
The canonical SMILES for CID 173212650 is CCc1cc2c(-c3ccc(C)o3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C)o3)cccc2[cH-]1.CCc1cc2c(-c3ccco3)cccc2[cH-]1.CCc1cc2c(-c3ccco3)cccc2[cH-]1.CCc1cc2c(-c3ccoc3)cccc2[cH-]1.CCc1cc2c(-c3ccoc3)cccc2[cH-]1.C[Si]C.C[Si]C.C[Si]C.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl.
What is the InChIKey of CID 173212650?
The InChIKey is RXCXQAWZIOWICG-UHFFFAOYSA-H. The full InChI is InChI=1S/2C16H15O.4C15H13O.3C2H6Si.6ClH.3Zr/c2*1-3-12-9-13-5-4-6-14(15(13)10-12)16-8-7-11(2)17-16;2*1-2-11-9-12-5-3-6-13(14(12)10-11)15-7-4-8-16-15;2*1-2-11-8-12-4-3-5-14(15(12)9-11)13-6-7-16-10-13;3*1-3-2;;;;;;;;;/h2*4-10H,3H2,1-2H3;4*3-10H,2H2,1H3;3*1-2H3;6*1H;;;/q6*-1;;;;;;;;;;3*+4/p-6.
What are the key properties of CID 173212650?
CID 173212650 has a molecular weight of 1944.52 g/mol, XLogP of 33.39, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173212650 is sourced from PubChem (CID 173212650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).