CID 58858980

C20H13AlN4 — CID 58858980

IUPAC—
SMILES[Al]n1c(-c2nc3cccnc3n2-c2ccccc2)cc2ccccc21
InChIInChI=1S/C20H13N4.Al/c1-2-8-15(9-3-1)24-19-17(11-6-12-21-19)23-20(24)18-13-14-7-4-5-10-16(14)22-18;/h1-13H;/q-1;+1
InChIKeyRQMVEIPSKQCLCD-UHFFFAOYSA-N
MW336.33 g/mol
LogP3.97
Rot. Bonds2

About CID 58858980

CID 58858980 (PubChem CID 58858980) has the molecular formula C20H13AlN4 and a molecular weight of 336.33 g/mol.

Molecular Properties

Compound NameCID 58858980
PubChem CID58858980
Molecular FormulaC20H13AlN4
Molecular Weight336.33 g/mol
Exact Mass336.10
IUPAC Name—
SMILES[Al]n1c(-c2nc3cccnc3n2-c2ccccc2)cc2ccccc21
InChIInChI=1S/C20H13N4.Al/c1-2-8-15(9-3-1)24-19-17(11-6-12-21-19)23-20(24)18-13-14-7-4-5-10-16(14)22-18;/h1-13H;/q-1;+1
InChIKeyRQMVEIPSKQCLCD-UHFFFAOYSA-N
XLogP3.97
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 58858980?
The IUPAC name of CID 58858980 (CID 58858980) is not available.
What is the SMILES notation for CID 58858980?
The canonical SMILES for CID 58858980 is [Al]n1c(-c2nc3cccnc3n2-c2ccccc2)cc2ccccc21.
What is the InChIKey of CID 58858980?
The InChIKey is RQMVEIPSKQCLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N4.Al/c1-2-8-15(9-3-1)24-19-17(11-6-12-21-19)23-20(24)18-13-14-7-4-5-10-16(14)22-18;/h1-13H;/q-1;+1.
What are the key properties of CID 58858980?
CID 58858980 has a molecular weight of 336.33 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58858980 is sourced from PubChem (CID 58858980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).