CID 87703697

C64H57Cl2SiZr-3 — CID 87703697

IUPAC—
SMILESCc1ccc2[cH-]c(CC(C)C)cc2c1-c1ccccc1-c1ccccc1.Cc1ccc2[cH-]c(CC(C)C)cc2c1-c1ccccc1-c1ccccc1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C26H25.C12H7Si.2ClH.Zr/c2*1-18(2)15-20-16-22-14-13-19(3)26(25(22)17-20)24-12-8-7-11-23(24)21-9-5-4-6-10-21;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*4-14,16-18H,15H2,1-3H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyGASFLZLRWWCHKF-UHFFFAOYSA-L
MW1016.38 g/mol
LogP17.30
Rot. Bonds8

About CID 87703697

CID 87703697 (PubChem CID 87703697) has the molecular formula C64H57Cl2SiZr-3 and a molecular weight of 1016.38 g/mol.

Molecular Properties

Compound NameCID 87703697
PubChem CID87703697
Molecular FormulaC64H57Cl2SiZr-3
Molecular Weight1016.38 g/mol
Exact Mass1013.27
IUPAC Name—
SMILESCc1ccc2[cH-]c(CC(C)C)cc2c1-c1ccccc1-c1ccccc1.Cc1ccc2[cH-]c(CC(C)C)cc2c1-c1ccccc1-c1ccccc1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C26H25.C12H7Si.2ClH.Zr/c2*1-18(2)15-20-16-22-14-13-19(3)26(25(22)17-20)24-12-8-7-11-23(24)21-9-5-4-6-10-21;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*4-14,16-18H,15H2,1-3H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyGASFLZLRWWCHKF-UHFFFAOYSA-L
XLogP17.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.38
LogP ≤ 517.30
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 87703697?
The IUPAC name of CID 87703697 (CID 87703697) is not available.
What is the SMILES notation for CID 87703697?
The canonical SMILES for CID 87703697 is Cc1ccc2[cH-]c(CC(C)C)cc2c1-c1ccccc1-c1ccccc1.Cc1ccc2[cH-]c(CC(C)C)cc2c1-c1ccccc1-c1ccccc1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87703697?
The InChIKey is GASFLZLRWWCHKF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H25.C12H7Si.2ClH.Zr/c2*1-18(2)15-20-16-22-14-13-19(3)26(25(22)17-20)24-12-8-7-11-23(24)21-9-5-4-6-10-21;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*4-14,16-18H,15H2,1-3H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87703697?
CID 87703697 has a molecular weight of 1016.38 g/mol, XLogP of 17.30, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87703697 is sourced from PubChem (CID 87703697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).