CID 87142176

C70H90Cl2SiZr-4 — CID 87142176

IUPAC—
SMILESCCCCCc1cc2c(-c3ccc(C(C)(C)C)cc3)ccc(-c3ccc(C(C)(C)C)cc3)c2[cH-]1.CCCCCc1cc2c(-c3ccc(C(C)(C)C)cc3)ccc(-c3ccc(C(C)(C)C)cc3)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C34H41.2CH3.2ClH.Si.Zr/c2*1-8-9-10-11-24-22-31-29(25-12-16-27(17-13-25)33(2,3)4)20-21-30(32(31)23-24)26-14-18-28(19-15-26)34(5,6)7;;;;;;/h2*12-23H,8-11H2,1-7H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyQPODJVBMNNNWBS-UHFFFAOYSA-N
MW1121.71 g/mol
LogP21.80
Rot. Bonds12

About CID 87142176

CID 87142176 (PubChem CID 87142176) has the molecular formula C70H90Cl2SiZr-4 and a molecular weight of 1121.71 g/mol.

Molecular Properties

Compound NameCID 87142176
PubChem CID87142176
Molecular FormulaC70H90Cl2SiZr-4
Molecular Weight1121.71 g/mol
Exact Mass1118.53
IUPAC Name—
SMILESCCCCCc1cc2c(-c3ccc(C(C)(C)C)cc3)ccc(-c3ccc(C(C)(C)C)cc3)c2[cH-]1.CCCCCc1cc2c(-c3ccc(C(C)(C)C)cc3)ccc(-c3ccc(C(C)(C)C)cc3)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C34H41.2CH3.2ClH.Si.Zr/c2*1-8-9-10-11-24-22-31-29(25-12-16-27(17-13-25)33(2,3)4)20-21-30(32(31)23-24)26-14-18-28(19-15-26)34(5,6)7;;;;;;/h2*12-23H,8-11H2,1-7H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyQPODJVBMNNNWBS-UHFFFAOYSA-N
XLogP21.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.71
LogP ≤ 521.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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CID 140555225
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Frequently Asked Questions

What is the IUPAC name of CID 87142176?
The IUPAC name of CID 87142176 (CID 87142176) is not available.
What is the SMILES notation for CID 87142176?
The canonical SMILES for CID 87142176 is CCCCCc1cc2c(-c3ccc(C(C)(C)C)cc3)ccc(-c3ccc(C(C)(C)C)cc3)c2[cH-]1.CCCCCc1cc2c(-c3ccc(C(C)(C)C)cc3)ccc(-c3ccc(C(C)(C)C)cc3)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87142176?
The InChIKey is QPODJVBMNNNWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H41.2CH3.2ClH.Si.Zr/c2*1-8-9-10-11-24-22-31-29(25-12-16-27(17-13-25)33(2,3)4)20-21-30(32(31)23-24)26-14-18-28(19-15-26)34(5,6)7;;;;;;/h2*12-23H,8-11H2,1-7H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87142176?
CID 87142176 has a molecular weight of 1121.71 g/mol, XLogP of 21.80, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87142176 is sourced from PubChem (CID 87142176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).