CID 173016305

C60H64Cl2SiZr — CID 173016305

IUPAC—
SMILESC[Si]C.Cl[Zr+2]Cl.c1ccc(-c2ccc(-c3ccccc3)c3[cH-]c(CC4CCCCCC4)cc23)cc1.c1ccc(-c2ccc(-c3ccccc3)c3[cH-]c(CC4CCCCCC4)cc23)cc1
InChIInChI=1S/2C29H29.C2H6Si.2ClH.Zr/c2*1-2-6-12-22(11-5-1)19-23-20-28-26(24-13-7-3-8-14-24)17-18-27(29(28)21-23)25-15-9-4-10-16-25;1-3-2;;;/h2*3-4,7-10,13-18,20-22H,1-2,5-6,11-12,19H2;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyAKJGYTCSYAXRQK-UHFFFAOYSA-L
MW975.39 g/mol
LogP18.97
Rot. Bonds8

About CID 173016305

CID 173016305 (PubChem CID 173016305) has the molecular formula C60H64Cl2SiZr and a molecular weight of 975.39 g/mol.

Molecular Properties

Compound NameCID 173016305
PubChem CID173016305
Molecular FormulaC60H64Cl2SiZr
Molecular Weight975.39 g/mol
Exact Mass972.32
IUPAC Name—
SMILESC[Si]C.Cl[Zr+2]Cl.c1ccc(-c2ccc(-c3ccccc3)c3[cH-]c(CC4CCCCCC4)cc23)cc1.c1ccc(-c2ccc(-c3ccccc3)c3[cH-]c(CC4CCCCCC4)cc23)cc1
InChIInChI=1S/2C29H29.C2H6Si.2ClH.Zr/c2*1-2-6-12-22(11-5-1)19-23-20-28-26(24-13-7-3-8-14-24)17-18-27(29(28)21-23)25-15-9-4-10-16-25;1-3-2;;;/h2*3-4,7-10,13-18,20-22H,1-2,5-6,11-12,19H2;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyAKJGYTCSYAXRQK-UHFFFAOYSA-L
XLogP18.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.39
LogP ≤ 518.97
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

CID 173016249
CID 173016249
CID 87142246
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CID 173016341
CID 173016341
CID 173088262
CID 173088262
CID 173016227
CID 173016227
CID 173016468
CID 173016468
CID 173016283
CID 173016283
CID 140555207
CID 140555207
CID 173016312
CID 173016312
CID 173088651
CID 173088651
CID 140555306
CID 140555306
CID 173087882
CID 173087882

Frequently Asked Questions

What is the IUPAC name of CID 173016305?
The IUPAC name of CID 173016305 (CID 173016305) is not available.
What is the SMILES notation for CID 173016305?
The canonical SMILES for CID 173016305 is C[Si]C.Cl[Zr+2]Cl.c1ccc(-c2ccc(-c3ccccc3)c3[cH-]c(CC4CCCCCC4)cc23)cc1.c1ccc(-c2ccc(-c3ccccc3)c3[cH-]c(CC4CCCCCC4)cc23)cc1.
What is the InChIKey of CID 173016305?
The InChIKey is AKJGYTCSYAXRQK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C29H29.C2H6Si.2ClH.Zr/c2*1-2-6-12-22(11-5-1)19-23-20-28-26(24-13-7-3-8-14-24)17-18-27(29(28)21-23)25-15-9-4-10-16-25;1-3-2;;;/h2*3-4,7-10,13-18,20-22H,1-2,5-6,11-12,19H2;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173016305?
CID 173016305 has a molecular weight of 975.39 g/mol, XLogP of 18.97, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173016305 is sourced from PubChem (CID 173016305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).