CID 68990994

C30H27AlN3O6 — CID 68990994

IUPAC—
SMILESCOc1ccnc2c(O)cccc12.COc1ccnc2c(O)cccc12.COc1ccnc2c(O)cccc12.[Al]
InChIInChI=1S/3C10H9NO2.Al/c3*1-13-9-5-6-11-10-7(9)3-2-4-8(10)12;/h3*2-6,12H,1H3;
InChIKeyRDHVDGGFDHIEAT-UHFFFAOYSA-N
MW552.54 g/mol
LogP5.47
Rot. Bonds3

About CID 68990994

CID 68990994 (PubChem CID 68990994) has the molecular formula C30H27AlN3O6 and a molecular weight of 552.54 g/mol.

Molecular Properties

Compound NameCID 68990994
PubChem CID68990994
Molecular FormulaC30H27AlN3O6
Molecular Weight552.54 g/mol
Exact Mass552.17
IUPAC Name—
SMILESCOc1ccnc2c(O)cccc12.COc1ccnc2c(O)cccc12.COc1ccnc2c(O)cccc12.[Al]
InChIInChI=1S/3C10H9NO2.Al/c3*1-13-9-5-6-11-10-7(9)3-2-4-8(10)12;/h3*2-6,12H,1H3;
InChIKeyRDHVDGGFDHIEAT-UHFFFAOYSA-N
XLogP5.47
TPSA127.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.54
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of CID 68990994?
The IUPAC name of CID 68990994 (CID 68990994) is not available.
What is the SMILES notation for CID 68990994?
The canonical SMILES for CID 68990994 is COc1ccnc2c(O)cccc12.COc1ccnc2c(O)cccc12.COc1ccnc2c(O)cccc12.[Al].
What is the InChIKey of CID 68990994?
The InChIKey is RDHVDGGFDHIEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H9NO2.Al/c3*1-13-9-5-6-11-10-7(9)3-2-4-8(10)12;/h3*2-6,12H,1H3;.
What are the key properties of CID 68990994?
CID 68990994 has a molecular weight of 552.54 g/mol, XLogP of 5.47, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68990994 is sourced from PubChem (CID 68990994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).