CID 140674028

C27H19GaN3O3 — CID 140674028

IUPAC—
SMILESOc1cccc2cccnc12.c1cnc2c(O[Ga]Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/3C9H7NO.Ga/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h3*1-6,11H;/q;;;+2/p-2
InChIKeyYIHHRJLRHKMKQQ-UHFFFAOYSA-L
MW503.19 g/mol
LogP5.72
Rot. Bonds4

About CID 140674028

CID 140674028 (PubChem CID 140674028) has the molecular formula C27H19GaN3O3 and a molecular weight of 503.19 g/mol.

Molecular Properties

Compound NameCID 140674028
PubChem CID140674028
Molecular FormulaC27H19GaN3O3
Molecular Weight503.19 g/mol
Exact Mass502.07
IUPAC Name—
SMILESOc1cccc2cccnc12.c1cnc2c(O[Ga]Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/3C9H7NO.Ga/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h3*1-6,11H;/q;;;+2/p-2
InChIKeyYIHHRJLRHKMKQQ-UHFFFAOYSA-L
XLogP5.72
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.19
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 140674028?
The IUPAC name of CID 140674028 (CID 140674028) is not available.
What is the SMILES notation for CID 140674028?
The canonical SMILES for CID 140674028 is Oc1cccc2cccnc12.c1cnc2c(O[Ga]Oc3cccc4cccnc34)cccc2c1.
What is the InChIKey of CID 140674028?
The InChIKey is YIHHRJLRHKMKQQ-UHFFFAOYSA-L. The full InChI is InChI=1S/3C9H7NO.Ga/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h3*1-6,11H;/q;;;+2/p-2.
What are the key properties of CID 140674028?
CID 140674028 has a molecular weight of 503.19 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140674028 is sourced from PubChem (CID 140674028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).