CID 87703622

C64H81Cl2Si5Zr-3 — CID 87703622

IUPAC—
SMILESCc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.Cc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C26H37Si2.C12H7Si.2ClH.Zr/c2*1-18-11-12-19-13-21(26(2,3)4)16-24(19)25(18)20-14-22(27(5,6)7)17-23(15-20)28(8,9)10;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*11-17H,1-10H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyBFSQLYBMFNUMKQ-UHFFFAOYSA-L
MW1152.91 g/mol
LogP16.34
Rot. Bonds6

About CID 87703622

CID 87703622 (PubChem CID 87703622) has the molecular formula C64H81Cl2Si5Zr-3 and a molecular weight of 1152.91 g/mol.

Molecular Properties

Compound NameCID 87703622
PubChem CID87703622
Molecular FormulaC64H81Cl2Si5Zr-3
Molecular Weight1152.91 g/mol
Exact Mass1149.36
IUPAC Name—
SMILESCc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.Cc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C26H37Si2.C12H7Si.2ClH.Zr/c2*1-18-11-12-19-13-21(26(2,3)4)16-24(19)25(18)20-14-22(27(5,6)7)17-23(15-20)28(8,9)10;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*11-17H,1-10H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyBFSQLYBMFNUMKQ-UHFFFAOYSA-L
XLogP16.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.91
LogP ≤ 516.34
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 87703622?
The IUPAC name of CID 87703622 (CID 87703622) is not available.
What is the SMILES notation for CID 87703622?
The canonical SMILES for CID 87703622 is Cc1ccc2[cH-]c(C(C)(C)C)cc2c1-c1cc([Si](C)(C)C)cc([Si](C)(C)C)c1.Cc1ccc2[cH-]c(C(C)(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 87703622?
The InChIKey is BFSQLYBMFNUMKQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H37Si2.C12H7Si.2ClH.Zr/c2*1-18-11-12-19-13-21(26(2,3)4)16-24(19)25(18)20-14-22(27(5,6)7)17-23(15-20)28(8,9)10;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*11-17H,1-10H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87703622?
CID 87703622 has a molecular weight of 1152.91 g/mol, XLogP of 16.34, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87703622 is sourced from PubChem (CID 87703622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).