CID 69460277

C30H27AlN3O3 — CID 69460277

IUPAC—
SMILESCCc1ccnc2c(O)cccc12.Cc1ccnc2c(O)cccc12.Oc1cccc2cccnc12.[Al]
InChIInChI=1S/C11H11NO.C10H9NO.C9H7NO.Al/c1-2-8-6-7-12-11-9(8)4-3-5-10(11)13;1-7-5-6-11-10-8(7)3-2-4-9(10)12;11-8-5-1-3-7-4-2-6-10-9(7)8;/h3-7,13H,2H2,1H3;2-6,12H,1H3;1-6,11H;
InChIKeyJNHIHULFPUKPDA-UHFFFAOYSA-N
MW504.55 g/mol
LogP6.31
Rot. Bonds1

About CID 69460277

CID 69460277 (PubChem CID 69460277) has the molecular formula C30H27AlN3O3 and a molecular weight of 504.55 g/mol.

Molecular Properties

Compound NameCID 69460277
PubChem CID69460277
Molecular FormulaC30H27AlN3O3
Molecular Weight504.55 g/mol
Exact Mass504.19
IUPAC Name—
SMILESCCc1ccnc2c(O)cccc12.Cc1ccnc2c(O)cccc12.Oc1cccc2cccnc12.[Al]
InChIInChI=1S/C11H11NO.C10H9NO.C9H7NO.Al/c1-2-8-6-7-12-11-9(8)4-3-5-10(11)13;1-7-5-6-11-10-8(7)3-2-4-9(10)12;11-8-5-1-3-7-4-2-6-10-9(7)8;/h3-7,13H,2H2,1H3;2-6,12H,1H3;1-6,11H;
InChIKeyJNHIHULFPUKPDA-UHFFFAOYSA-N
XLogP6.31
TPSA99.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 69460277?
The IUPAC name of CID 69460277 (CID 69460277) is not available.
What is the SMILES notation for CID 69460277?
The canonical SMILES for CID 69460277 is CCc1ccnc2c(O)cccc12.Cc1ccnc2c(O)cccc12.Oc1cccc2cccnc12.[Al].
What is the InChIKey of CID 69460277?
The InChIKey is JNHIHULFPUKPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO.C10H9NO.C9H7NO.Al/c1-2-8-6-7-12-11-9(8)4-3-5-10(11)13;1-7-5-6-11-10-8(7)3-2-4-9(10)12;11-8-5-1-3-7-4-2-6-10-9(7)8;/h3-7,13H,2H2,1H3;2-6,12H,1H3;1-6,11H;.
What are the key properties of CID 69460277?
CID 69460277 has a molecular weight of 504.55 g/mol, XLogP of 6.31, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69460277 is sourced from PubChem (CID 69460277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).