CID 173016480

C74H56SiZr — CID 173016480

IUPAC—
SMILESC[Si]C.[Zr+2].c1ccc(Cc2cc3c(-c4cccc5ccccc45)ccc(-c4cccc5ccccc45)c3[cH-]2)cc1.c1ccc(Cc2cc3c(-c4cccc5ccccc45)ccc(-c4cccc5ccccc45)c3[cH-]2)cc1
InChIInChI=1S/2C36H25.C2H6Si.Zr/c2*1-2-10-25(11-3-1)22-26-23-35-33(31-18-8-14-27-12-4-6-16-29(27)31)20-21-34(36(35)24-26)32-19-9-15-28-13-5-7-17-30(28)32;1-3-2;/h2*1-21,23-24H,22H2;1-2H3;/q2*-1;;+2
InChIKeyKXNIPLYAIGGRAD-UHFFFAOYSA-N
MW1064.57 g/mol
LogP20.36
Rot. Bonds8

About CID 173016480

CID 173016480 (PubChem CID 173016480) has the molecular formula C74H56SiZr and a molecular weight of 1064.57 g/mol.

Molecular Properties

Compound NameCID 173016480
PubChem CID173016480
Molecular FormulaC74H56SiZr
Molecular Weight1064.57 g/mol
Exact Mass1062.32
IUPAC Name—
SMILESC[Si]C.[Zr+2].c1ccc(Cc2cc3c(-c4cccc5ccccc45)ccc(-c4cccc5ccccc45)c3[cH-]2)cc1.c1ccc(Cc2cc3c(-c4cccc5ccccc45)ccc(-c4cccc5ccccc45)c3[cH-]2)cc1
InChIInChI=1S/2C36H25.C2H6Si.Zr/c2*1-2-10-25(11-3-1)22-26-23-35-33(31-18-8-14-27-12-4-6-16-29(27)31)20-21-34(36(35)24-26)32-19-9-15-28-13-5-7-17-30(28)32;1-3-2;/h2*1-21,23-24H,22H2;1-2H3;/q2*-1;;+2
InChIKeyKXNIPLYAIGGRAD-UHFFFAOYSA-N
XLogP20.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.57
LogP ≤ 520.36
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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bis(1-(2-ethyl-1H-inden-1-id-4-yl)naphthalene);bis(zirconium(2+));dichloride
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Frequently Asked Questions

What is the IUPAC name of CID 173016480?
The IUPAC name of CID 173016480 (CID 173016480) is not available.
What is the SMILES notation for CID 173016480?
The canonical SMILES for CID 173016480 is C[Si]C.[Zr+2].c1ccc(Cc2cc3c(-c4cccc5ccccc45)ccc(-c4cccc5ccccc45)c3[cH-]2)cc1.c1ccc(Cc2cc3c(-c4cccc5ccccc45)ccc(-c4cccc5ccccc45)c3[cH-]2)cc1.
What is the InChIKey of CID 173016480?
The InChIKey is KXNIPLYAIGGRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H25.C2H6Si.Zr/c2*1-2-10-25(11-3-1)22-26-23-35-33(31-18-8-14-27-12-4-6-16-29(27)31)20-21-34(36(35)24-26)32-19-9-15-28-13-5-7-17-30(28)32;1-3-2;/h2*1-21,23-24H,22H2;1-2H3;/q2*-1;;+2.
What are the key properties of CID 173016480?
CID 173016480 has a molecular weight of 1064.57 g/mol, XLogP of 20.36, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173016480 is sourced from PubChem (CID 173016480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).