CID 66863057

C27H21AlN3O6 — CID 66863057

IUPAC—
SMILESO=c1ccc2cccc(O)c2[nH]1.O=c1ccc2cccc(O)c2[nH]1.O=c1ccc2cccc(O)c2[nH]1.[Al]
InChIInChI=1S/3C9H7NO2.Al/c3*11-7-3-1-2-6-4-5-8(12)10-9(6)7;/h3*1-5,11H,(H,10,12);
InChIKeyQUCMRVSGYCLKAM-UHFFFAOYSA-N
MW510.46 g/mol
LogP3.32
Rot. Bonds

About CID 66863057

CID 66863057 (PubChem CID 66863057) has the molecular formula C27H21AlN3O6 and a molecular weight of 510.46 g/mol.

Molecular Properties

Compound NameCID 66863057
PubChem CID66863057
Molecular FormulaC27H21AlN3O6
Molecular Weight510.46 g/mol
Exact Mass510.12
IUPAC Name—
SMILESO=c1ccc2cccc(O)c2[nH]1.O=c1ccc2cccc(O)c2[nH]1.O=c1ccc2cccc(O)c2[nH]1.[Al]
InChIInChI=1S/3C9H7NO2.Al/c3*11-7-3-1-2-6-4-5-8(12)10-9(6)7;/h3*1-5,11H,(H,10,12);
InChIKeyQUCMRVSGYCLKAM-UHFFFAOYSA-N
XLogP3.32
TPSA159.27 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.46
LogP ≤ 53.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 66863057?
The IUPAC name of CID 66863057 (CID 66863057) is not available.
What is the SMILES notation for CID 66863057?
The canonical SMILES for CID 66863057 is O=c1ccc2cccc(O)c2[nH]1.O=c1ccc2cccc(O)c2[nH]1.O=c1ccc2cccc(O)c2[nH]1.[Al].
What is the InChIKey of CID 66863057?
The InChIKey is QUCMRVSGYCLKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H7NO2.Al/c3*11-7-3-1-2-6-4-5-8(12)10-9(6)7;/h3*1-5,11H,(H,10,12);.
What are the key properties of CID 66863057?
CID 66863057 has a molecular weight of 510.46 g/mol, XLogP of 3.32, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66863057 is sourced from PubChem (CID 66863057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).