CID 87142271

C74H82Cl2SiZr-4 — CID 87142271

IUPAC—
SMILESCC(C)(C)c1ccc(-c2ccc(-c3ccc(C(C)(C)C)cc3)c3[cH-]c(Cc4ccccc4)cc23)cc1.CC(C)(C)c1ccc(-c2ccc(-c3ccc(C(C)(C)C)cc3)c3[cH-]c(Cc4ccccc4)cc23)cc1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C36H37.2CH3.2ClH.Si.Zr/c2*1-35(2,3)29-16-12-27(13-17-29)31-20-21-32(28-14-18-30(19-15-28)36(4,5)6)34-24-26(23-33(31)34)22-25-10-8-7-9-11-25;;;;;;/h2*7-21,23-24H,22H2,1-6H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyRYGJNIAZGHXRIF-UHFFFAOYSA-N
MW1161.69 g/mol
LogP21.52
Rot. Bonds8

About CID 87142271

CID 87142271 (PubChem CID 87142271) has the molecular formula C74H82Cl2SiZr-4 and a molecular weight of 1161.69 g/mol.

Molecular Properties

Compound NameCID 87142271
PubChem CID87142271
Molecular FormulaC74H82Cl2SiZr-4
Molecular Weight1161.69 g/mol
Exact Mass1158.46
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2ccc(-c3ccc(C(C)(C)C)cc3)c3[cH-]c(Cc4ccccc4)cc23)cc1.CC(C)(C)c1ccc(-c2ccc(-c3ccc(C(C)(C)C)cc3)c3[cH-]c(Cc4ccccc4)cc23)cc1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C36H37.2CH3.2ClH.Si.Zr/c2*1-35(2,3)29-16-12-27(13-17-29)31-20-21-32(28-14-18-30(19-15-28)36(4,5)6)34-24-26(23-33(31)34)22-25-10-8-7-9-11-25;;;;;;/h2*7-21,23-24H,22H2,1-6H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyRYGJNIAZGHXRIF-UHFFFAOYSA-N
XLogP21.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001161.69
LogP ≤ 521.52
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 87142271?
The IUPAC name of CID 87142271 (CID 87142271) is not available.
What is the SMILES notation for CID 87142271?
The canonical SMILES for CID 87142271 is CC(C)(C)c1ccc(-c2ccc(-c3ccc(C(C)(C)C)cc3)c3[cH-]c(Cc4ccccc4)cc23)cc1.CC(C)(C)c1ccc(-c2ccc(-c3ccc(C(C)(C)C)cc3)c3[cH-]c(Cc4ccccc4)cc23)cc1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87142271?
The InChIKey is RYGJNIAZGHXRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H37.2CH3.2ClH.Si.Zr/c2*1-35(2,3)29-16-12-27(13-17-29)31-20-21-32(28-14-18-30(19-15-28)36(4,5)6)34-24-26(23-33(31)34)22-25-10-8-7-9-11-25;;;;;;/h2*7-21,23-24H,22H2,1-6H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87142271?
CID 87142271 has a molecular weight of 1161.69 g/mol, XLogP of 21.52, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87142271 is sourced from PubChem (CID 87142271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).