CID 157412842

C33H24AlF9N3O3 — CID 157412842

IUPAC—
SMILESCc1ccnc2c(O)ccc(C(F)(F)F)c12.Cc1ccnc2c(O)ccc(C(F)(F)F)c12.Cc1ccnc2c(O)ccc(C(F)(F)F)c12.[Al]
InChIInChI=1S/3C11H8F3NO.Al/c3*1-6-4-5-15-10-8(16)3-2-7(9(6)10)11(12,13)14;/h3*2-5,16H,1H3;
InChIKeyBOMHWJLJPRWPQA-UHFFFAOYSA-N
MW708.54 g/mol
LogP9.42
Rot. Bonds

About CID 157412842

CID 157412842 (PubChem CID 157412842) has the molecular formula C33H24AlF9N3O3 and a molecular weight of 708.54 g/mol.

Molecular Properties

Compound NameCID 157412842
PubChem CID157412842
Molecular FormulaC33H24AlF9N3O3
Molecular Weight708.54 g/mol
Exact Mass708.15
IUPAC Name—
SMILESCc1ccnc2c(O)ccc(C(F)(F)F)c12.Cc1ccnc2c(O)ccc(C(F)(F)F)c12.Cc1ccnc2c(O)ccc(C(F)(F)F)c12.[Al]
InChIInChI=1S/3C11H8F3NO.Al/c3*1-6-4-5-15-10-8(16)3-2-7(9(6)10)11(12,13)14;/h3*2-5,16H,1H3;
InChIKeyBOMHWJLJPRWPQA-UHFFFAOYSA-N
XLogP9.42
TPSA99.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.54
LogP ≤ 59.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 157412842?
The IUPAC name of CID 157412842 (CID 157412842) is not available.
What is the SMILES notation for CID 157412842?
The canonical SMILES for CID 157412842 is Cc1ccnc2c(O)ccc(C(F)(F)F)c12.Cc1ccnc2c(O)ccc(C(F)(F)F)c12.Cc1ccnc2c(O)ccc(C(F)(F)F)c12.[Al].
What is the InChIKey of CID 157412842?
The InChIKey is BOMHWJLJPRWPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H8F3NO.Al/c3*1-6-4-5-15-10-8(16)3-2-7(9(6)10)11(12,13)14;/h3*2-5,16H,1H3;.
What are the key properties of CID 157412842?
CID 157412842 has a molecular weight of 708.54 g/mol, XLogP of 9.42, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157412842 is sourced from PubChem (CID 157412842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).