CID 87259872

C44H41AlO2 — CID 87259872

IUPAC—
SMILES[Al]CCCCCCCC(Oc1c(-c2ccccc2)cccc1-c1ccccc1)Oc1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C44H41O2.Al/c1-2-3-4-5-18-33-42(45-43-38(34-21-10-6-11-22-34)29-19-30-39(43)35-23-12-7-13-24-35)46-44-40(36-25-14-8-15-26-36)31-20-32-41(44)37-27-16-9-17-28-37;/h6-17,19-32,42H,1-5,18,33H2;
InChIKeyQDPYFIJUWCRWJW-UHFFFAOYSA-N
MW628.79 g/mol
LogP12.07
Rot. Bonds15

About CID 87259872

CID 87259872 (PubChem CID 87259872) has the molecular formula C44H41AlO2 and a molecular weight of 628.79 g/mol.

Molecular Properties

Compound NameCID 87259872
PubChem CID87259872
Molecular FormulaC44H41AlO2
Molecular Weight628.79 g/mol
Exact Mass628.29
IUPAC Name—
SMILES[Al]CCCCCCCC(Oc1c(-c2ccccc2)cccc1-c1ccccc1)Oc1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C44H41O2.Al/c1-2-3-4-5-18-33-42(45-43-38(34-21-10-6-11-22-34)29-19-30-39(43)35-23-12-7-13-24-35)46-44-40(36-25-14-8-15-26-36)31-20-32-41(44)37-27-16-9-17-28-37;/h6-17,19-32,42H,1-5,18,33H2;
InChIKeyQDPYFIJUWCRWJW-UHFFFAOYSA-N
XLogP12.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.79
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87259872?
The IUPAC name of CID 87259872 (CID 87259872) is not available.
What is the SMILES notation for CID 87259872?
The canonical SMILES for CID 87259872 is [Al]CCCCCCCC(Oc1c(-c2ccccc2)cccc1-c1ccccc1)Oc1c(-c2ccccc2)cccc1-c1ccccc1.
What is the InChIKey of CID 87259872?
The InChIKey is QDPYFIJUWCRWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41O2.Al/c1-2-3-4-5-18-33-42(45-43-38(34-21-10-6-11-22-34)29-19-30-39(43)35-23-12-7-13-24-35)46-44-40(36-25-14-8-15-26-36)31-20-32-41(44)37-27-16-9-17-28-37;/h6-17,19-32,42H,1-5,18,33H2;.
What are the key properties of CID 87259872?
CID 87259872 has a molecular weight of 628.79 g/mol, XLogP of 12.07, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87259872 is sourced from PubChem (CID 87259872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).