CID 87866303

C39H34Cl2SiZr — CID 87866303

IUPAC—
SMILESCC(C)c1cc2c(-c3ccccc3C(C)C)c(-c3ccccc3)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C27H27.C12H7Si.2ClH.Zr/c1-18(2)22-16-21-14-15-24(20-10-6-5-7-11-20)27(26(21)17-22)25-13-9-8-12-23(25)19(3)4;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h5-19H,1-4H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyFTLYRQRUGINSNQ-UHFFFAOYSA-L
MW692.92 g/mol
LogP10.64
Rot. Bonds4

About CID 87866303

CID 87866303 (PubChem CID 87866303) has the molecular formula C39H34Cl2SiZr and a molecular weight of 692.92 g/mol.

Molecular Properties

Compound NameCID 87866303
PubChem CID87866303
Molecular FormulaC39H34Cl2SiZr
Molecular Weight692.92 g/mol
Exact Mass690.09
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccccc3C(C)C)c(-c3ccccc3)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C27H27.C12H7Si.2ClH.Zr/c1-18(2)22-16-21-14-15-24(20-10-6-5-7-11-20)27(26(21)17-22)25-13-9-8-12-23(25)19(3)4;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h5-19H,1-4H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyFTLYRQRUGINSNQ-UHFFFAOYSA-L
XLogP10.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.92
LogP ≤ 510.64
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

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Frequently Asked Questions

What is the IUPAC name of CID 87866303?
The IUPAC name of CID 87866303 (CID 87866303) is not available.
What is the SMILES notation for CID 87866303?
The canonical SMILES for CID 87866303 is CC(C)c1cc2c(-c3ccccc3C(C)C)c(-c3ccccc3)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866303?
The InChIKey is FTLYRQRUGINSNQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H27.C12H7Si.2ClH.Zr/c1-18(2)22-16-21-14-15-24(20-10-6-5-7-11-20)27(26(21)17-22)25-13-9-8-12-23(25)19(3)4;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h5-19H,1-4H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866303?
CID 87866303 has a molecular weight of 692.92 g/mol, XLogP of 10.64, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866303 is sourced from PubChem (CID 87866303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).