CID 87142411

C66H58Cl2SiZr-4 — CID 87142411

IUPAC—
SMILESCC(C)c1cc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2[cH-]1.CC(C)c1cc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C32H25.2CH3.2ClH.Si.Zr/c2*1-21(2)24-19-31-29(27-15-7-11-22-9-3-5-13-25(22)27)17-18-30(32(31)20-24)28-16-8-12-23-10-4-6-14-26(23)28;;;;;;/h2*3-21H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyRPONKHWQCIJTQU-UHFFFAOYSA-N
MW1041.41 g/mol
LogP20.01
Rot. Bonds6

About CID 87142411

CID 87142411 (PubChem CID 87142411) has the molecular formula C66H58Cl2SiZr-4 and a molecular weight of 1041.41 g/mol.

Molecular Properties

Compound NameCID 87142411
PubChem CID87142411
Molecular FormulaC66H58Cl2SiZr-4
Molecular Weight1041.41 g/mol
Exact Mass1038.28
IUPAC Name—
SMILESCC(C)c1cc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2[cH-]1.CC(C)c1cc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C32H25.2CH3.2ClH.Si.Zr/c2*1-21(2)24-19-31-29(27-15-7-11-22-9-3-5-13-25(22)27)17-18-30(32(31)20-24)28-16-8-12-23-10-4-6-14-26(23)28;;;;;;/h2*3-21H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyRPONKHWQCIJTQU-UHFFFAOYSA-N
XLogP20.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.41
LogP ≤ 520.01
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 87142411?
The IUPAC name of CID 87142411 (CID 87142411) is not available.
What is the SMILES notation for CID 87142411?
The canonical SMILES for CID 87142411 is CC(C)c1cc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2[cH-]1.CC(C)c1cc2c(-c3cccc4ccccc34)ccc(-c3cccc4ccccc34)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87142411?
The InChIKey is RPONKHWQCIJTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H25.2CH3.2ClH.Si.Zr/c2*1-21(2)24-19-31-29(27-15-7-11-22-9-3-5-13-25(22)27)17-18-30(32(31)20-24)28-16-8-12-23-10-4-6-14-26(23)28;;;;;;/h2*3-21H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87142411?
CID 87142411 has a molecular weight of 1041.41 g/mol, XLogP of 20.01, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87142411 is sourced from PubChem (CID 87142411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).