CID 140555207

C76H96SiZr-4 — CID 140555207

IUPAC—
SMILESCC(C)(C)c1ccc(-c2ccc(-c3ccc(C(C)(C)C)cc3)c3[cH-]c(CC4CCCCCC4)cc23)cc1.CC(C)(C)c1ccc(-c2ccc(-c3ccc(C(C)(C)C)cc3)c3[cH-]c(CC4CCCCCC4)cc23)cc1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C37H45.2CH3.Si.Zr/c2*1-36(2,3)30-17-13-28(14-18-30)32-21-22-33(29-15-19-31(20-16-29)37(4,5)6)35-25-27(24-34(32)35)23-26-11-9-7-8-10-12-26;;;;/h2*13-22,24-26H,7-12,23H2,1-6H3;2*1H3;;/q4*-1;;
InChIKeyRAYGVXMPDLQEAI-UHFFFAOYSA-N
MW1128.91 g/mol
LogP22.52
Rot. Bonds8

About CID 140555207

CID 140555207 (PubChem CID 140555207) has the molecular formula C76H96SiZr-4 and a molecular weight of 1128.91 g/mol.

Molecular Properties

Compound NameCID 140555207
PubChem CID140555207
Molecular FormulaC76H96SiZr-4
Molecular Weight1128.91 g/mol
Exact Mass1126.64
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2ccc(-c3ccc(C(C)(C)C)cc3)c3[cH-]c(CC4CCCCCC4)cc23)cc1.CC(C)(C)c1ccc(-c2ccc(-c3ccc(C(C)(C)C)cc3)c3[cH-]c(CC4CCCCCC4)cc23)cc1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C37H45.2CH3.Si.Zr/c2*1-36(2,3)30-17-13-28(14-18-30)32-21-22-33(29-15-19-31(20-16-29)37(4,5)6)35-25-27(24-34(32)35)23-26-11-9-7-8-10-12-26;;;;/h2*13-22,24-26H,7-12,23H2,1-6H3;2*1H3;;/q4*-1;;
InChIKeyRAYGVXMPDLQEAI-UHFFFAOYSA-N
XLogP22.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001128.91
LogP ≤ 522.52
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 140555207?
The IUPAC name of CID 140555207 (CID 140555207) is not available.
What is the SMILES notation for CID 140555207?
The canonical SMILES for CID 140555207 is CC(C)(C)c1ccc(-c2ccc(-c3ccc(C(C)(C)C)cc3)c3[cH-]c(CC4CCCCCC4)cc23)cc1.CC(C)(C)c1ccc(-c2ccc(-c3ccc(C(C)(C)C)cc3)c3[cH-]c(CC4CCCCCC4)cc23)cc1.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 140555207?
The InChIKey is RAYGVXMPDLQEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C37H45.2CH3.Si.Zr/c2*1-36(2,3)30-17-13-28(14-18-30)32-21-22-33(29-15-19-31(20-16-29)37(4,5)6)35-25-27(24-34(32)35)23-26-11-9-7-8-10-12-26;;;;/h2*13-22,24-26H,7-12,23H2,1-6H3;2*1H3;;/q4*-1;;.
What are the key properties of CID 140555207?
CID 140555207 has a molecular weight of 1128.91 g/mol, XLogP of 22.52, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140555207 is sourced from PubChem (CID 140555207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).