CID 87702997

C64H81Cl2Si5Zr-3 — CID 87702997

IUPAC—
SMILESCCCc1cc2c(-c3cc([Si](C)(C)C)cc([Si](C)(C)C)c3)c(CC)ccc2[cH-]1.CCCc1cc2c(-c3cc([Si](C)(C)C)cc([Si](C)(C)C)c3)c(CC)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C26H37Si2.C12H7Si.2ClH.Zr/c2*1-9-11-19-14-21-13-12-20(10-2)26(25(21)15-19)22-16-23(27(3,4)5)18-24(17-22)28(6,7)8;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*12-18H,9-11H2,1-8H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyHUFREEWHEGQDHY-UHFFFAOYSA-L
MW1152.91 g/mol
LogP16.16
Rot. Bonds12

About CID 87702997

CID 87702997 (PubChem CID 87702997) has the molecular formula C64H81Cl2Si5Zr-3 and a molecular weight of 1152.91 g/mol.

Molecular Properties

Compound NameCID 87702997
PubChem CID87702997
Molecular FormulaC64H81Cl2Si5Zr-3
Molecular Weight1152.91 g/mol
Exact Mass1149.36
IUPAC Name—
SMILESCCCc1cc2c(-c3cc([Si](C)(C)C)cc([Si](C)(C)C)c3)c(CC)ccc2[cH-]1.CCCc1cc2c(-c3cc([Si](C)(C)C)cc([Si](C)(C)C)c3)c(CC)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C26H37Si2.C12H7Si.2ClH.Zr/c2*1-9-11-19-14-21-13-12-20(10-2)26(25(21)15-19)22-16-23(27(3,4)5)18-24(17-22)28(6,7)8;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*12-18H,9-11H2,1-8H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyHUFREEWHEGQDHY-UHFFFAOYSA-L
XLogP16.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.91
LogP ≤ 516.16
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 87702997?
The IUPAC name of CID 87702997 (CID 87702997) is not available.
What is the SMILES notation for CID 87702997?
The canonical SMILES for CID 87702997 is CCCc1cc2c(-c3cc([Si](C)(C)C)cc([Si](C)(C)C)c3)c(CC)ccc2[cH-]1.CCCc1cc2c(-c3cc([Si](C)(C)C)cc([Si](C)(C)C)c3)c(CC)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87702997?
The InChIKey is HUFREEWHEGQDHY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H37Si2.C12H7Si.2ClH.Zr/c2*1-9-11-19-14-21-13-12-20(10-2)26(25(21)15-19)22-16-23(27(3,4)5)18-24(17-22)28(6,7)8;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*12-18H,9-11H2,1-8H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87702997?
CID 87702997 has a molecular weight of 1152.91 g/mol, XLogP of 16.16, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87702997 is sourced from PubChem (CID 87702997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).