CID 172831587

C74H64Cl4Si2Zr2 — CID 172831587

IUPAC—
SMILESCC1=Cc2[c-]cc3c(c2C1)-c1cccc2cccc-3c12.CC1=Cc2[c-]cc3c(c2C1)-c1cccc2cccc-3c12.C[Si](=[Zr+2])c1ccccc1.C[Si](=[Zr+2])c1ccccc1.Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cl.Cl.Cl.Cl
InChIInChI=1S/2C20H13.2C10H9.2C7H8Si.4ClH.2Zr/c2*1-12-10-14-8-9-16-15-6-2-4-13-5-3-7-17(19(13)15)20(16)18(14)11-12;2*1-8-6-9-4-2-3-5-10(9)7-8;2*1-8-7-5-3-2-4-6-7;;;;;;/h2*2-7,9-10H,11H2,1H3;2*2-7H,1H3;2*2-6H,1H3;4*1H;;/q4*-1;;;;;;;2*+2
InChIKeyPQERJVLPPGNPFV-UHFFFAOYSA-N
MW1333.76 g/mol
LogP20.04
Rot. Bonds2

About CID 172831587

CID 172831587 (PubChem CID 172831587) has the molecular formula C74H64Cl4Si2Zr2 and a molecular weight of 1333.76 g/mol.

Molecular Properties

Compound NameCID 172831587
PubChem CID172831587
Molecular FormulaC74H64Cl4Si2Zr2
Molecular Weight1333.76 g/mol
Exact Mass1328.14
IUPAC Name—
SMILESCC1=Cc2[c-]cc3c(c2C1)-c1cccc2cccc-3c12.CC1=Cc2[c-]cc3c(c2C1)-c1cccc2cccc-3c12.C[Si](=[Zr+2])c1ccccc1.C[Si](=[Zr+2])c1ccccc1.Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cl.Cl.Cl.Cl
InChIInChI=1S/2C20H13.2C10H9.2C7H8Si.4ClH.2Zr/c2*1-12-10-14-8-9-16-15-6-2-4-13-5-3-7-17(19(13)15)20(16)18(14)11-12;2*1-8-6-9-4-2-3-5-10(9)7-8;2*1-8-7-5-3-2-4-6-7;;;;;;/h2*2-7,9-10H,11H2,1H3;2*2-7H,1H3;2*2-6H,1H3;4*1H;;/q4*-1;;;;;;;2*+2
InChIKeyPQERJVLPPGNPFV-UHFFFAOYSA-N
XLogP20.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001333.76
LogP ≤ 520.04
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 172831587?
The IUPAC name of CID 172831587 (CID 172831587) is not available.
What is the SMILES notation for CID 172831587?
The canonical SMILES for CID 172831587 is CC1=Cc2[c-]cc3c(c2C1)-c1cccc2cccc-3c12.CC1=Cc2[c-]cc3c(c2C1)-c1cccc2cccc-3c12.C[Si](=[Zr+2])c1ccccc1.C[Si](=[Zr+2])c1ccccc1.Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cl.Cl.Cl.Cl.
What is the InChIKey of CID 172831587?
The InChIKey is PQERJVLPPGNPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H13.2C10H9.2C7H8Si.4ClH.2Zr/c2*1-12-10-14-8-9-16-15-6-2-4-13-5-3-7-17(19(13)15)20(16)18(14)11-12;2*1-8-6-9-4-2-3-5-10(9)7-8;2*1-8-7-5-3-2-4-6-7;;;;;;/h2*2-7,9-10H,11H2,1H3;2*2-7H,1H3;2*2-6H,1H3;4*1H;;/q4*-1;;;;;;;2*+2.
What are the key properties of CID 172831587?
CID 172831587 has a molecular weight of 1333.76 g/mol, XLogP of 20.04, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172831587 is sourced from PubChem (CID 172831587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).