CID 87088915

C27H32AlN — CID 87088915

IUPAC—
SMILESCCCN(CCC)CCC.[Al]c1cccc2ccc3cc4ccccc4cc3c12
InChIInChI=1S/C18H11.C9H21N.Al/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18;1-4-7-10(8-5-2)9-6-3;/h1-7,9-12H;4-9H2,1-3H3;
InChIKeyLXHZMISLLRGUMU-UHFFFAOYSA-N
MW397.54 g/mol
LogP6.46
Rot. Bonds6

About CID 87088915

CID 87088915 (PubChem CID 87088915) has the molecular formula C27H32AlN and a molecular weight of 397.54 g/mol.

Molecular Properties

Compound NameCID 87088915
PubChem CID87088915
Molecular FormulaC27H32AlN
Molecular Weight397.54 g/mol
Exact Mass397.24
IUPAC Name—
SMILESCCCN(CCC)CCC.[Al]c1cccc2ccc3cc4ccccc4cc3c12
InChIInChI=1S/C18H11.C9H21N.Al/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18;1-4-7-10(8-5-2)9-6-3;/h1-7,9-12H;4-9H2,1-3H3;
InChIKeyLXHZMISLLRGUMU-UHFFFAOYSA-N
XLogP6.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.54
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87088915?
The IUPAC name of CID 87088915 (CID 87088915) is not available.
What is the SMILES notation for CID 87088915?
The canonical SMILES for CID 87088915 is CCCN(CCC)CCC.[Al]c1cccc2ccc3cc4ccccc4cc3c12.
What is the InChIKey of CID 87088915?
The InChIKey is LXHZMISLLRGUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11.C9H21N.Al/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18;1-4-7-10(8-5-2)9-6-3;/h1-7,9-12H;4-9H2,1-3H3;.
What are the key properties of CID 87088915?
CID 87088915 has a molecular weight of 397.54 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87088915 is sourced from PubChem (CID 87088915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).