CID 87702832

C62H53Cl2SiZr-3 — CID 87702832

IUPAC—
SMILESCC(C)(C)c1ccc2[cH-]c(-c3ccccc3)cc2c1-c1ccccc1.CC(C)(C)c1ccc2[cH-]c(-c3ccccc3)cc2c1-c1ccccc1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C25H23.C12H7Si.2ClH.Zr/c2*1-25(2,3)23-15-14-20-16-21(18-10-6-4-7-11-18)17-22(20)24(23)19-12-8-5-9-13-19;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*4-17H,1-3H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyPOHIYPAWBRIXGG-UHFFFAOYSA-L
MW988.32 g/mol
LogP16.88
Rot. Bonds4

About CID 87702832

CID 87702832 (PubChem CID 87702832) has the molecular formula C62H53Cl2SiZr-3 and a molecular weight of 988.32 g/mol.

Molecular Properties

Compound NameCID 87702832
PubChem CID87702832
Molecular FormulaC62H53Cl2SiZr-3
Molecular Weight988.32 g/mol
Exact Mass985.24
IUPAC Name—
SMILESCC(C)(C)c1ccc2[cH-]c(-c3ccccc3)cc2c1-c1ccccc1.CC(C)(C)c1ccc2[cH-]c(-c3ccccc3)cc2c1-c1ccccc1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C25H23.C12H7Si.2ClH.Zr/c2*1-25(2,3)23-15-14-20-16-21(18-10-6-4-7-11-18)17-22(20)24(23)19-12-8-5-9-13-19;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*4-17H,1-3H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyPOHIYPAWBRIXGG-UHFFFAOYSA-L
XLogP16.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.32
LogP ≤ 516.88
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 87702832?
The IUPAC name of CID 87702832 (CID 87702832) is not available.
What is the SMILES notation for CID 87702832?
The canonical SMILES for CID 87702832 is CC(C)(C)c1ccc2[cH-]c(-c3ccccc3)cc2c1-c1ccccc1.CC(C)(C)c1ccc2[cH-]c(-c3ccccc3)cc2c1-c1ccccc1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87702832?
The InChIKey is POHIYPAWBRIXGG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H23.C12H7Si.2ClH.Zr/c2*1-25(2,3)23-15-14-20-16-21(18-10-6-4-7-11-18)17-22(20)24(23)19-12-8-5-9-13-19;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*4-17H,1-3H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87702832?
CID 87702832 has a molecular weight of 988.32 g/mol, XLogP of 16.88, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87702832 is sourced from PubChem (CID 87702832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).