CID 140555225

C88H76SiZr-4 — CID 140555225

IUPAC—
SMILESCCCCCCc1cc2c(-c3c4ccccc4cc4ccccc34)ccc(-c3c4ccccc4cc4ccccc34)c2[cH-]1.CCCCCCc1cc2c(-c3c4ccccc4cc4ccccc34)ccc(-c3c4ccccc4cc4ccccc34)c2[cH-]1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C43H35.2CH3.Si.Zr/c2*1-2-3-4-5-14-29-25-40-38(42-34-19-10-6-15-30(34)27-31-16-7-11-20-35(31)42)23-24-39(41(40)26-29)43-36-21-12-8-17-32(36)28-33-18-9-13-22-37(33)43;;;;/h2*6-13,15-28H,2-5,14H2,1H3;2*1H3;;/q4*-1;;
InChIKeyJPFBMEBOBNIRQV-UHFFFAOYSA-N
MW1252.89 g/mol
LogP25.77
Rot. Bonds14

About CID 140555225

CID 140555225 (PubChem CID 140555225) has the molecular formula C88H76SiZr-4 and a molecular weight of 1252.89 g/mol.

Molecular Properties

Compound NameCID 140555225
PubChem CID140555225
Molecular FormulaC88H76SiZr-4
Molecular Weight1252.89 g/mol
Exact Mass1250.48
IUPAC Name—
SMILESCCCCCCc1cc2c(-c3c4ccccc4cc4ccccc34)ccc(-c3c4ccccc4cc4ccccc34)c2[cH-]1.CCCCCCc1cc2c(-c3c4ccccc4cc4ccccc34)ccc(-c3c4ccccc4cc4ccccc34)c2[cH-]1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C43H35.2CH3.Si.Zr/c2*1-2-3-4-5-14-29-25-40-38(42-34-19-10-6-15-30(34)27-31-16-7-11-20-35(31)42)23-24-39(41(40)26-29)43-36-21-12-8-17-32(36)28-33-18-9-13-22-37(33)43;;;;/h2*6-13,15-28H,2-5,14H2,1H3;2*1H3;;/q4*-1;;
InChIKeyJPFBMEBOBNIRQV-UHFFFAOYSA-N
XLogP25.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001252.89
LogP ≤ 525.77
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 140555225?
The IUPAC name of CID 140555225 (CID 140555225) is not available.
What is the SMILES notation for CID 140555225?
The canonical SMILES for CID 140555225 is CCCCCCc1cc2c(-c3c4ccccc4cc4ccccc34)ccc(-c3c4ccccc4cc4ccccc34)c2[cH-]1.CCCCCCc1cc2c(-c3c4ccccc4cc4ccccc34)ccc(-c3c4ccccc4cc4ccccc34)c2[cH-]1.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 140555225?
The InChIKey is JPFBMEBOBNIRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C43H35.2CH3.Si.Zr/c2*1-2-3-4-5-14-29-25-40-38(42-34-19-10-6-15-30(34)27-31-16-7-11-20-35(31)42)23-24-39(41(40)26-29)43-36-21-12-8-17-32(36)28-33-18-9-13-22-37(33)43;;;;/h2*6-13,15-28H,2-5,14H2,1H3;2*1H3;;/q4*-1;;.
What are the key properties of CID 140555225?
CID 140555225 has a molecular weight of 1252.89 g/mol, XLogP of 25.77, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140555225 is sourced from PubChem (CID 140555225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).