CID 87703286

C74H85Cl2Si5Zr-3 — CID 87703286

IUPAC—
SMILESCC(C)(C)c1ccc2[cH-]c(-c3ccccc3)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.CC(C)(C)c1ccc2[cH-]c(-c3ccccc3)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C31H39Si2.C12H7Si.2ClH.Zr/c2*1-31(2,3)29-16-15-23-17-24(22-13-11-10-12-14-22)20-28(23)30(29)25-18-26(32(4,5)6)21-27(19-25)33(7,8)9;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*10-21H,1-9H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeySAQNBQYZNPMXLK-UHFFFAOYSA-L
MW1277.05 g/mol
LogP19.06
Rot. Bonds8

About CID 87703286

CID 87703286 (PubChem CID 87703286) has the molecular formula C74H85Cl2Si5Zr-3 and a molecular weight of 1277.05 g/mol.

Molecular Properties

Compound NameCID 87703286
PubChem CID87703286
Molecular FormulaC74H85Cl2Si5Zr-3
Molecular Weight1277.05 g/mol
Exact Mass1273.39
IUPAC Name—
SMILESCC(C)(C)c1ccc2[cH-]c(-c3ccccc3)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.CC(C)(C)c1ccc2[cH-]c(-c3ccccc3)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C31H39Si2.C12H7Si.2ClH.Zr/c2*1-31(2,3)29-16-15-23-17-24(22-13-11-10-12-14-22)20-28(23)30(29)25-18-26(32(4,5)6)21-27(19-25)33(7,8)9;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*10-21H,1-9H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeySAQNBQYZNPMXLK-UHFFFAOYSA-L
XLogP19.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001277.05
LogP ≤ 519.06
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 87703286?
The IUPAC name of CID 87703286 (CID 87703286) is not available.
What is the SMILES notation for CID 87703286?
The canonical SMILES for CID 87703286 is CC(C)(C)c1ccc2[cH-]c(-c3ccccc3)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.CC(C)(C)c1ccc2[cH-]c(-c3ccccc3)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87703286?
The InChIKey is SAQNBQYZNPMXLK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C31H39Si2.C12H7Si.2ClH.Zr/c2*1-31(2,3)29-16-15-23-17-24(22-13-11-10-12-14-22)20-28(23)30(29)25-18-26(32(4,5)6)21-27(19-25)33(7,8)9;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*10-21H,1-9H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87703286?
CID 87703286 has a molecular weight of 1277.05 g/mol, XLogP of 19.06, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87703286 is sourced from PubChem (CID 87703286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).