CID 87702665

C68H89Cl2Si5Zr-3 — CID 87702665

IUPAC—
SMILESCCCc1ccc2[cH-]c(CC(C)C)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.CCCc1ccc2[cH-]c(CC(C)C)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C28H41Si2.C12H7Si.2ClH.Zr/c2*1-10-11-22-12-13-23-15-21(14-20(2)3)16-27(23)28(22)24-17-25(29(4,5)6)19-26(18-24)30(7,8)9;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*12-13,15-20H,10-11,14H2,1-9H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyOCCJQFHVRGEGLN-UHFFFAOYSA-L
MW1209.02 g/mol
LogP17.43
Rot. Bonds14

About CID 87702665

CID 87702665 (PubChem CID 87702665) has the molecular formula C68H89Cl2Si5Zr-3 and a molecular weight of 1209.02 g/mol.

Molecular Properties

Compound NameCID 87702665
PubChem CID87702665
Molecular FormulaC68H89Cl2Si5Zr-3
Molecular Weight1209.02 g/mol
Exact Mass1205.43
IUPAC Name—
SMILESCCCc1ccc2[cH-]c(CC(C)C)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.CCCc1ccc2[cH-]c(CC(C)C)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C28H41Si2.C12H7Si.2ClH.Zr/c2*1-10-11-22-12-13-23-15-21(14-20(2)3)16-27(23)28(22)24-17-25(29(4,5)6)19-26(18-24)30(7,8)9;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*12-13,15-20H,10-11,14H2,1-9H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyOCCJQFHVRGEGLN-UHFFFAOYSA-L
XLogP17.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001209.02
LogP ≤ 517.43
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 87702665?
The IUPAC name of CID 87702665 (CID 87702665) is not available.
What is the SMILES notation for CID 87702665?
The canonical SMILES for CID 87702665 is CCCc1ccc2[cH-]c(CC(C)C)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.CCCc1ccc2[cH-]c(CC(C)C)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 87702665?
The InChIKey is OCCJQFHVRGEGLN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H41Si2.C12H7Si.2ClH.Zr/c2*1-10-11-22-12-13-23-15-21(14-20(2)3)16-27(23)28(22)24-17-25(29(4,5)6)19-26(18-24)30(7,8)9;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*12-13,15-20H,10-11,14H2,1-9H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87702665?
CID 87702665 has a molecular weight of 1209.02 g/mol, XLogP of 17.43, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87702665 is sourced from PubChem (CID 87702665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).