CID 87702888

C66H61Cl2SiZr-3 — CID 87702888

IUPAC—
SMILESCCC(C)c1cc2c(-c3cc(C)cc(C)c3)c(-c3ccccc3)ccc2[cH-]1.CCC(C)c1cc2c(-c3cc(C)cc(C)c3)c(-c3ccccc3)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C27H27.C12H7Si.2ClH.Zr/c2*1-5-20(4)23-16-22-11-12-25(21-9-7-6-8-10-21)27(26(22)17-23)24-14-18(2)13-19(3)15-24;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*6-17,20H,5H2,1-4H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyKZOJQMWODKRSLN-UHFFFAOYSA-L
MW1044.43 g/mol
LogP18.54
Rot. Bonds8

About CID 87702888

CID 87702888 (PubChem CID 87702888) has the molecular formula C66H61Cl2SiZr-3 and a molecular weight of 1044.43 g/mol.

Molecular Properties

Compound NameCID 87702888
PubChem CID87702888
Molecular FormulaC66H61Cl2SiZr-3
Molecular Weight1044.43 g/mol
Exact Mass1041.30
IUPAC Name—
SMILESCCC(C)c1cc2c(-c3cc(C)cc(C)c3)c(-c3ccccc3)ccc2[cH-]1.CCC(C)c1cc2c(-c3cc(C)cc(C)c3)c(-c3ccccc3)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C27H27.C12H7Si.2ClH.Zr/c2*1-5-20(4)23-16-22-11-12-25(21-9-7-6-8-10-21)27(26(22)17-23)24-14-18(2)13-19(3)15-24;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*6-17,20H,5H2,1-4H3;1-7H;2*1H;/q3*-1;;;+2/p-2
InChIKeyKZOJQMWODKRSLN-UHFFFAOYSA-L
XLogP18.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.43
LogP ≤ 518.54
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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Related Compounds

CID 87866692
CID 87866692
CID 87866732
CID 87866732
CID 87702745
CID 87702745
CID 87866396
CID 87866396
CID 87702966
CID 87702966
CID 87703076
CID 87703076
CID 87702578
CID 87702578
CID 87702431
CID 87702431
CID 87866742
CID 87866742
CID 87702872
CID 87702872
CID 87702732
CID 87702732
CID 87866344
CID 87866344

Frequently Asked Questions

What is the IUPAC name of CID 87702888?
The IUPAC name of CID 87702888 (CID 87702888) is not available.
What is the SMILES notation for CID 87702888?
The canonical SMILES for CID 87702888 is CCC(C)c1cc2c(-c3cc(C)cc(C)c3)c(-c3ccccc3)ccc2[cH-]1.CCC(C)c1cc2c(-c3cc(C)cc(C)c3)c(-c3ccccc3)ccc2[cH-]1.Cl[Zr]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87702888?
The InChIKey is KZOJQMWODKRSLN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H27.C12H7Si.2ClH.Zr/c2*1-5-20(4)23-16-22-11-12-25(21-9-7-6-8-10-21)27(26(22)17-23)24-14-18(2)13-19(3)15-24;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h2*6-17,20H,5H2,1-4H3;1-7H;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of CID 87702888?
CID 87702888 has a molecular weight of 1044.43 g/mol, XLogP of 18.54, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87702888 is sourced from PubChem (CID 87702888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).