CID 173178428

C60H52Cl2SiZr — CID 173178428

IUPAC—
SMILESCCc1ccccc1-c1c(-c2ccccc2)ccc2[cH-]c(-c3ccccc3)cc12.CCc1ccccc1-c1c(-c2ccccc2)ccc2[cH-]c(-c3ccccc3)cc12.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C29H23.C2H6Si.2ClH.Zr/c2*1-2-21-11-9-10-16-26(21)29-27(23-14-7-4-8-15-23)18-17-24-19-25(20-28(24)29)22-12-5-3-6-13-22;1-3-2;;;/h2*3-20H,2H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyUDHVAFXKPSCTPG-UHFFFAOYSA-L
MW963.29 g/mol
LogP18.41
Rot. Bonds8

About CID 173178428

CID 173178428 (PubChem CID 173178428) has the molecular formula C60H52Cl2SiZr and a molecular weight of 963.29 g/mol.

Molecular Properties

Compound NameCID 173178428
PubChem CID173178428
Molecular FormulaC60H52Cl2SiZr
Molecular Weight963.29 g/mol
Exact Mass960.23
IUPAC Name—
SMILESCCc1ccccc1-c1c(-c2ccccc2)ccc2[cH-]c(-c3ccccc3)cc12.CCc1ccccc1-c1c(-c2ccccc2)ccc2[cH-]c(-c3ccccc3)cc12.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C29H23.C2H6Si.2ClH.Zr/c2*1-2-21-11-9-10-16-26(21)29-27(23-14-7-4-8-15-23)18-17-24-19-25(20-28(24)29)22-12-5-3-6-13-22;1-3-2;;;/h2*3-20H,2H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyUDHVAFXKPSCTPG-UHFFFAOYSA-L
XLogP18.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.29
LogP ≤ 518.41
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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CID 173178313
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CID 173192871

Frequently Asked Questions

What is the IUPAC name of CID 173178428?
The IUPAC name of CID 173178428 (CID 173178428) is not available.
What is the SMILES notation for CID 173178428?
The canonical SMILES for CID 173178428 is CCc1ccccc1-c1c(-c2ccccc2)ccc2[cH-]c(-c3ccccc3)cc12.CCc1ccccc1-c1c(-c2ccccc2)ccc2[cH-]c(-c3ccccc3)cc12.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173178428?
The InChIKey is UDHVAFXKPSCTPG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C29H23.C2H6Si.2ClH.Zr/c2*1-2-21-11-9-10-16-26(21)29-27(23-14-7-4-8-15-23)18-17-24-19-25(20-28(24)29)22-12-5-3-6-13-22;1-3-2;;;/h2*3-20H,2H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173178428?
CID 173178428 has a molecular weight of 963.29 g/mol, XLogP of 18.41, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173178428 is sourced from PubChem (CID 173178428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).