CID 173057300

C27H28Cl2SiZr — CID 173057300

IUPAC—
SMILESC[Si]C.Cc1cc2c(C)ccc(C)c2[cH-]1.Cl[Zr+2]Cl.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C12H13.C2H6Si.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-6-11-9(2)4-5-10(3)12(11)7-8;1-3-2;;;/h1-9H;4-7H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyNSKIKUZKPICUJO-UHFFFAOYSA-L
MW542.74 g/mol
LogP9.36
Rot. Bonds

About CID 173057300

CID 173057300 (PubChem CID 173057300) has the molecular formula C27H28Cl2SiZr and a molecular weight of 542.74 g/mol.

Molecular Properties

Compound NameCID 173057300
PubChem CID173057300
Molecular FormulaC27H28Cl2SiZr
Molecular Weight542.74 g/mol
Exact Mass540.04
IUPAC Name—
SMILESC[Si]C.Cc1cc2c(C)ccc(C)c2[cH-]1.Cl[Zr+2]Cl.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C12H13.C2H6Si.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-6-11-9(2)4-5-10(3)12(11)7-8;1-3-2;;;/h1-9H;4-7H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyNSKIKUZKPICUJO-UHFFFAOYSA-L
XLogP9.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.74
LogP ≤ 59.36
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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Truxene
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1-Methylfluoranthene
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Benzo(k)fluoranthene, 7,12-dimethyl-
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Frequently Asked Questions

What is the IUPAC name of CID 173057300?
The IUPAC name of CID 173057300 (CID 173057300) is not available.
What is the SMILES notation for CID 173057300?
The canonical SMILES for CID 173057300 is C[Si]C.Cc1cc2c(C)ccc(C)c2[cH-]1.Cl[Zr+2]Cl.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 173057300?
The InChIKey is NSKIKUZKPICUJO-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C12H13.C2H6Si.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-6-11-9(2)4-5-10(3)12(11)7-8;1-3-2;;;/h1-9H;4-7H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173057300?
CID 173057300 has a molecular weight of 542.74 g/mol, XLogP of 9.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173057300 is sourced from PubChem (CID 173057300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).