CID 21044613

C28H21AlN3O3 — CID 21044613

IUPAC—
SMILESCOc1cccc2cccnc12.c1cnc2c(O[Al]Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C10H9NO.2C9H7NO.Al/c1-12-9-6-2-4-8-5-3-7-11-10(8)9;2*11-8-5-1-3-7-4-2-6-10-9(7)8;/h2-7H,1H3;2*1-6,11H;/q;;;+2/p-2
InChIKeyNQBPZMJCJZILAX-UHFFFAOYSA-L
MW474.48 g/mol
LogP6.02
Rot. Bonds5

About CID 21044613

CID 21044613 (PubChem CID 21044613) has the molecular formula C28H21AlN3O3 and a molecular weight of 474.48 g/mol.

Molecular Properties

Compound NameCID 21044613
PubChem CID21044613
Molecular FormulaC28H21AlN3O3
Molecular Weight474.48 g/mol
Exact Mass474.14
IUPAC Name—
SMILESCOc1cccc2cccnc12.c1cnc2c(O[Al]Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C10H9NO.2C9H7NO.Al/c1-12-9-6-2-4-8-5-3-7-11-10(8)9;2*11-8-5-1-3-7-4-2-6-10-9(7)8;/h2-7H,1H3;2*1-6,11H;/q;;;+2/p-2
InChIKeyNQBPZMJCJZILAX-UHFFFAOYSA-L
XLogP6.02
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 21044613?
The IUPAC name of CID 21044613 (CID 21044613) is not available.
What is the SMILES notation for CID 21044613?
The canonical SMILES for CID 21044613 is COc1cccc2cccnc12.c1cnc2c(O[Al]Oc3cccc4cccnc34)cccc2c1.
What is the InChIKey of CID 21044613?
The InChIKey is NQBPZMJCJZILAX-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H9NO.2C9H7NO.Al/c1-12-9-6-2-4-8-5-3-7-11-10(8)9;2*11-8-5-1-3-7-4-2-6-10-9(7)8;/h2-7H,1H3;2*1-6,11H;/q;;;+2/p-2.
What are the key properties of CID 21044613?
CID 21044613 has a molecular weight of 474.48 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21044613 is sourced from PubChem (CID 21044613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).