CID 173016312

C56H44Cl2SiZr — CID 173016312

IUPAC—
SMILESC[Si]C.Cl[Zr+2]Cl.c1ccc(-c2cc3c(-c4ccccc4)ccc(-c4ccccc4)c3[cH-]2)cc1.c1ccc(-c2cc3c(-c4ccccc4)ccc(-c4ccccc4)c3[cH-]2)cc1
InChIInChI=1S/2C27H19.C2H6Si.2ClH.Zr/c2*1-4-10-20(11-5-1)23-18-26-24(21-12-6-2-7-13-21)16-17-25(27(26)19-23)22-14-8-3-9-15-22;1-3-2;;;/h2*1-19H;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyYHOYVBOUWOZTBY-UHFFFAOYSA-L
MW907.18 g/mol
LogP17.28
Rot. Bonds6

About CID 173016312

CID 173016312 (PubChem CID 173016312) has the molecular formula C56H44Cl2SiZr and a molecular weight of 907.18 g/mol.

Molecular Properties

Compound NameCID 173016312
PubChem CID173016312
Molecular FormulaC56H44Cl2SiZr
Molecular Weight907.18 g/mol
Exact Mass904.16
IUPAC Name—
SMILESC[Si]C.Cl[Zr+2]Cl.c1ccc(-c2cc3c(-c4ccccc4)ccc(-c4ccccc4)c3[cH-]2)cc1.c1ccc(-c2cc3c(-c4ccccc4)ccc(-c4ccccc4)c3[cH-]2)cc1
InChIInChI=1S/2C27H19.C2H6Si.2ClH.Zr/c2*1-4-10-20(11-5-1)23-18-26-24(21-12-6-2-7-13-21)16-17-25(27(26)19-23)22-14-8-3-9-15-22;1-3-2;;;/h2*1-19H;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyYHOYVBOUWOZTBY-UHFFFAOYSA-L
XLogP17.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.18
LogP ≤ 517.28
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 173016312?
The IUPAC name of CID 173016312 (CID 173016312) is not available.
What is the SMILES notation for CID 173016312?
The canonical SMILES for CID 173016312 is C[Si]C.Cl[Zr+2]Cl.c1ccc(-c2cc3c(-c4ccccc4)ccc(-c4ccccc4)c3[cH-]2)cc1.c1ccc(-c2cc3c(-c4ccccc4)ccc(-c4ccccc4)c3[cH-]2)cc1.
What is the InChIKey of CID 173016312?
The InChIKey is YHOYVBOUWOZTBY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H19.C2H6Si.2ClH.Zr/c2*1-4-10-20(11-5-1)23-18-26-24(21-12-6-2-7-13-21)16-17-25(27(26)19-23)22-14-8-3-9-15-22;1-3-2;;;/h2*1-19H;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173016312?
CID 173016312 has a molecular weight of 907.18 g/mol, XLogP of 17.28, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173016312 is sourced from PubChem (CID 173016312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).