CID 87702663

C54H53Cl2SiZr-3 — CID 87702663

IUPAC—
SMILESCCCc1cc2c(-c3ccccc3C)c(CC)ccc2[cH-]1.CCCc1cc2c(-c3ccccc3C)c(CC)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C21H23.C12H7Si.2ClH.Zr/c2*1-4-8-16-13-18-12-11-17(5-2)21(20(18)14-16)19-10-7-6-9-15(19)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*6-7,9-14H,4-5,8H2,1-3H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyFUPOWTJZFNRXKS-UHFFFAOYSA-L
MW892.23 g/mol
LogP14.60
Rot. Bonds8

About CID 87702663

CID 87702663 (PubChem CID 87702663) has the molecular formula C54H53Cl2SiZr-3 and a molecular weight of 892.23 g/mol.

Molecular Properties

Compound NameCID 87702663
PubChem CID87702663
Molecular FormulaC54H53Cl2SiZr-3
Molecular Weight892.23 g/mol
Exact Mass889.24
IUPAC Name—
SMILESCCCc1cc2c(-c3ccccc3C)c(CC)ccc2[cH-]1.CCCc1cc2c(-c3ccccc3C)c(CC)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C21H23.C12H7Si.2ClH.Zr/c2*1-4-8-16-13-18-12-11-17(5-2)21(20(18)14-16)19-10-7-6-9-15(19)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*6-7,9-14H,4-5,8H2,1-3H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyFUPOWTJZFNRXKS-UHFFFAOYSA-L
XLogP14.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.23
LogP ≤ 514.60
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 87702663?
The IUPAC name of CID 87702663 (CID 87702663) is not available.
What is the SMILES notation for CID 87702663?
The canonical SMILES for CID 87702663 is CCCc1cc2c(-c3ccccc3C)c(CC)ccc2[cH-]1.CCCc1cc2c(-c3ccccc3C)c(CC)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87702663?
The InChIKey is FUPOWTJZFNRXKS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H23.C12H7Si.2ClH.Zr/c2*1-4-8-16-13-18-12-11-17(5-2)21(20(18)14-16)19-10-7-6-9-15(19)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*6-7,9-14H,4-5,8H2,1-3H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87702663?
CID 87702663 has a molecular weight of 892.23 g/mol, XLogP of 14.60, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87702663 is sourced from PubChem (CID 87702663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).