CID 173229559

C39H34Cl2SiZr — CID 173229559

IUPAC—
SMILESCC(C)c1cc2c(-c3ccccc3C(C)C)c(-c3ccccc3)ccc2[cH-]1.[Cl-].[Cl-].[Zr+4].[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
LogP3.27
Rot. Bonds4

About CID 173229559

CID 173229559 (PubChem CID 173229559) has the molecular formula C39H34Cl2SiZr and a molecular weight of 692.92 g/mol.

Molecular Properties

Compound NameCID 173229559
PubChem CID173229559
Molecular FormulaC39H34Cl2SiZr
Molecular Weight692.92 g/mol
Exact Mass690.09
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccccc3C(C)C)c(-c3ccccc3)ccc2[cH-]1.[Cl-].[Cl-].[Zr+4].[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
XLogP3.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.92
LogP ≤ 53.27
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 173229559?
The IUPAC name of CID 173229559 (CID 173229559) is not available.
What is the SMILES notation for CID 173229559?
The canonical SMILES for CID 173229559 is CC(C)c1cc2c(-c3ccccc3C(C)C)c(-c3ccccc3)ccc2[cH-]1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 173229559?
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 173229559?
CID 173229559 has a molecular weight of 692.92 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173229559 is sourced from PubChem (CID 173229559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).