CID 58858956

C32H22AlN4O — CID 58858956

IUPAC—
SMILESc1ccc(-c2ccc(O[Al]n3c(-c4nc5cccnc5n4-c4ccccc4)cc4ccccc43)cc2)cc1
InChIInChI=1S/C20H13N4.C12H10O.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;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-13H;1-9,13H;/q-1;;+2/p-1
InChIKeyGUMKXUTUGWINCO-UHFFFAOYSA-M
MW505.54 g/mol
LogP7.17
Rot. Bonds6

About CID 58858956

CID 58858956 (PubChem CID 58858956) has the molecular formula C32H22AlN4O and a molecular weight of 505.54 g/mol.

Molecular Properties

Compound NameCID 58858956
PubChem CID58858956
Molecular FormulaC32H22AlN4O
Molecular Weight505.54 g/mol
Exact Mass505.16
IUPAC Name—
SMILESc1ccc(-c2ccc(O[Al]n3c(-c4nc5cccnc5n4-c4ccccc4)cc4ccccc43)cc2)cc1
InChIInChI=1S/C20H13N4.C12H10O.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;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-13H;1-9,13H;/q-1;;+2/p-1
InChIKeyGUMKXUTUGWINCO-UHFFFAOYSA-M
XLogP7.17
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 58858956?
The IUPAC name of CID 58858956 (CID 58858956) is not available.
What is the SMILES notation for CID 58858956?
The canonical SMILES for CID 58858956 is c1ccc(-c2ccc(O[Al]n3c(-c4nc5cccnc5n4-c4ccccc4)cc4ccccc43)cc2)cc1.
What is the InChIKey of CID 58858956?
The InChIKey is GUMKXUTUGWINCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H13N4.C12H10O.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;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-13H;1-9,13H;/q-1;;+2/p-1.
What are the key properties of CID 58858956?
CID 58858956 has a molecular weight of 505.54 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58858956 is sourced from PubChem (CID 58858956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).