CID 173178860

C64H60Cl2SiZr — CID 173178860

IUPAC—
SMILESCC(C)(C)c1cc2c(-c3ccccc3-c3ccccc3)c(-c3ccccc3)ccc2[cH-]1.CC(C)(C)c1cc2c(-c3ccccc3-c3ccccc3)c(-c3ccccc3)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C31H27.C2H6Si.2ClH.Zr/c2*1-31(2,3)25-20-24-18-19-27(23-14-8-5-9-15-23)30(29(24)21-25)28-17-11-10-16-26(28)22-12-6-4-7-13-22;1-3-2;;;/h2*4-21H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyNHWLKWULFMBBRQ-UHFFFAOYSA-L
MW1019.40 g/mol
LogP19.88
Rot. Bonds6

About CID 173178860

CID 173178860 (PubChem CID 173178860) has the molecular formula C64H60Cl2SiZr and a molecular weight of 1019.40 g/mol.

Molecular Properties

Compound NameCID 173178860
PubChem CID173178860
Molecular FormulaC64H60Cl2SiZr
Molecular Weight1019.40 g/mol
Exact Mass1016.29
IUPAC Name—
SMILESCC(C)(C)c1cc2c(-c3ccccc3-c3ccccc3)c(-c3ccccc3)ccc2[cH-]1.CC(C)(C)c1cc2c(-c3ccccc3-c3ccccc3)c(-c3ccccc3)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C31H27.C2H6Si.2ClH.Zr/c2*1-31(2,3)25-20-24-18-19-27(23-14-8-5-9-15-23)30(29(24)21-25)28-17-11-10-16-26(28)22-12-6-4-7-13-22;1-3-2;;;/h2*4-21H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyNHWLKWULFMBBRQ-UHFFFAOYSA-L
XLogP19.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.40
LogP ≤ 519.88
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 173178860?
The IUPAC name of CID 173178860 (CID 173178860) is not available.
What is the SMILES notation for CID 173178860?
The canonical SMILES for CID 173178860 is CC(C)(C)c1cc2c(-c3ccccc3-c3ccccc3)c(-c3ccccc3)ccc2[cH-]1.CC(C)(C)c1cc2c(-c3ccccc3-c3ccccc3)c(-c3ccccc3)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173178860?
The InChIKey is NHWLKWULFMBBRQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C31H27.C2H6Si.2ClH.Zr/c2*1-31(2,3)25-20-24-18-19-27(23-14-8-5-9-15-23)30(29(24)21-25)28-17-11-10-16-26(28)22-12-6-4-7-13-22;1-3-2;;;/h2*4-21H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173178860?
CID 173178860 has a molecular weight of 1019.40 g/mol, XLogP of 19.88, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173178860 is sourced from PubChem (CID 173178860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).