CID 173016341

C66H76SiZr — CID 173016341

IUPAC—
SMILESC[Si]C.Cc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(CC4CCCCC4)cc23)c1.Cc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(CC4CCCCC4)cc23)c1.[Zr+2]
InChIInChI=1S/2C32H35.C2H6Si.Zr/c2*1-21-12-22(2)15-27(14-21)29-10-11-30(28-16-23(3)13-24(4)17-28)32-20-26(19-31(29)32)18-25-8-6-5-7-9-25;1-3-2;/h2*10-17,19-20,25H,5-9,18H2,1-4H3;1-2H3;/q2*-1;;+2
InChIKeyLMBTUPCWERYMDV-UHFFFAOYSA-N
MW988.64 g/mol
LogP19.28
Rot. Bonds8

About CID 173016341

CID 173016341 (PubChem CID 173016341) has the molecular formula C66H76SiZr and a molecular weight of 988.64 g/mol.

Molecular Properties

Compound NameCID 173016341
PubChem CID173016341
Molecular FormulaC66H76SiZr
Molecular Weight988.64 g/mol
Exact Mass986.48
IUPAC Name—
SMILESC[Si]C.Cc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(CC4CCCCC4)cc23)c1.Cc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(CC4CCCCC4)cc23)c1.[Zr+2]
InChIInChI=1S/2C32H35.C2H6Si.Zr/c2*1-21-12-22(2)15-27(14-21)29-10-11-30(28-16-23(3)13-24(4)17-28)32-20-26(19-31(29)32)18-25-8-6-5-7-9-25;1-3-2;/h2*10-17,19-20,25H,5-9,18H2,1-4H3;1-2H3;/q2*-1;;+2
InChIKeyLMBTUPCWERYMDV-UHFFFAOYSA-N
XLogP19.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.64
LogP ≤ 519.28
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 173016341?
The IUPAC name of CID 173016341 (CID 173016341) is not available.
What is the SMILES notation for CID 173016341?
The canonical SMILES for CID 173016341 is C[Si]C.Cc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(CC4CCCCC4)cc23)c1.Cc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(CC4CCCCC4)cc23)c1.[Zr+2].
What is the InChIKey of CID 173016341?
The InChIKey is LMBTUPCWERYMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H35.C2H6Si.Zr/c2*1-21-12-22(2)15-27(14-21)29-10-11-30(28-16-23(3)13-24(4)17-28)32-20-26(19-31(29)32)18-25-8-6-5-7-9-25;1-3-2;/h2*10-17,19-20,25H,5-9,18H2,1-4H3;1-2H3;/q2*-1;;+2.
What are the key properties of CID 173016341?
CID 173016341 has a molecular weight of 988.64 g/mol, XLogP of 19.28, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173016341 is sourced from PubChem (CID 173016341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).