CID 87703296

C62H69Cl2SiZr-3 — CID 87703296

IUPAC—
SMILESCCCCc1cc2c(-c3ccccc3CC)c(C(C)(C)C)ccc2[cH-]1.CCCCc1cc2c(-c3ccccc3CC)c(C(C)(C)C)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C25H31.C12H7Si.2ClH.Zr/c2*1-6-8-11-18-16-20-14-15-23(25(3,4)5)24(22(20)17-18)21-13-10-9-12-19(21)7-2;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*9-10,12-17H,6-8,11H2,1-5H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyBUFJCWZLAUZZAW-UHFFFAOYSA-L
MW1004.45 g/mol
LogP17.36
Rot. Bonds10

About CID 87703296

CID 87703296 (PubChem CID 87703296) has the molecular formula C62H69Cl2SiZr-3 and a molecular weight of 1004.45 g/mol.

Molecular Properties

Compound NameCID 87703296
PubChem CID87703296
Molecular FormulaC62H69Cl2SiZr-3
Molecular Weight1004.45 g/mol
Exact Mass1001.36
IUPAC Name—
SMILESCCCCc1cc2c(-c3ccccc3CC)c(C(C)(C)C)ccc2[cH-]1.CCCCc1cc2c(-c3ccccc3CC)c(C(C)(C)C)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C25H31.C12H7Si.2ClH.Zr/c2*1-6-8-11-18-16-20-14-15-23(25(3,4)5)24(22(20)17-18)21-13-10-9-12-19(21)7-2;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*9-10,12-17H,6-8,11H2,1-5H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyBUFJCWZLAUZZAW-UHFFFAOYSA-L
XLogP17.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.45
LogP ≤ 517.36
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 87703296?
The IUPAC name of CID 87703296 (CID 87703296) is not available.
What is the SMILES notation for CID 87703296?
The canonical SMILES for CID 87703296 is CCCCc1cc2c(-c3ccccc3CC)c(C(C)(C)C)ccc2[cH-]1.CCCCc1cc2c(-c3ccccc3CC)c(C(C)(C)C)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87703296?
The InChIKey is BUFJCWZLAUZZAW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H31.C12H7Si.2ClH.Zr/c2*1-6-8-11-18-16-20-14-15-23(25(3,4)5)24(22(20)17-18)21-13-10-9-12-19(21)7-2;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*9-10,12-17H,6-8,11H2,1-5H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87703296?
CID 87703296 has a molecular weight of 1004.45 g/mol, XLogP of 17.36, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87703296 is sourced from PubChem (CID 87703296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).