CID 20606810

C30H21AlNO2 — CID 20606810

IUPAC—
SMILESCc1ccc2cccnc2c1O[Al]Oc1ccc(-c2cccc3ccccc23)c2ccccc12
InChIInChI=1S/C20H14O.C10H9NO.Al/c21-20-13-12-18(17-9-3-4-10-19(17)20)16-11-5-7-14-6-1-2-8-15(14)16;1-7-4-5-8-3-2-6-11-9(8)10(7)12;/h1-13,21H;2-6,12H,1H3;/q;;+2/p-2
InChIKeyGGSPVLOVAVWSOR-UHFFFAOYSA-L
MW454.49 g/mol
LogP7.51
Rot. Bonds5

About CID 20606810

CID 20606810 (PubChem CID 20606810) has the molecular formula C30H21AlNO2 and a molecular weight of 454.49 g/mol.

Molecular Properties

Compound NameCID 20606810
PubChem CID20606810
Molecular FormulaC30H21AlNO2
Molecular Weight454.49 g/mol
Exact Mass454.14
IUPAC Name—
SMILESCc1ccc2cccnc2c1O[Al]Oc1ccc(-c2cccc3ccccc23)c2ccccc12
InChIInChI=1S/C20H14O.C10H9NO.Al/c21-20-13-12-18(17-9-3-4-10-19(17)20)16-11-5-7-14-6-1-2-8-15(14)16;1-7-4-5-8-3-2-6-11-9(8)10(7)12;/h1-13,21H;2-6,12H,1H3;/q;;+2/p-2
InChIKeyGGSPVLOVAVWSOR-UHFFFAOYSA-L
XLogP7.51
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 20606810?
The IUPAC name of CID 20606810 (CID 20606810) is not available.
What is the SMILES notation for CID 20606810?
The canonical SMILES for CID 20606810 is Cc1ccc2cccnc2c1O[Al]Oc1ccc(-c2cccc3ccccc23)c2ccccc12.
What is the InChIKey of CID 20606810?
The InChIKey is GGSPVLOVAVWSOR-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H14O.C10H9NO.Al/c21-20-13-12-18(17-9-3-4-10-19(17)20)16-11-5-7-14-6-1-2-8-15(14)16;1-7-4-5-8-3-2-6-11-9(8)10(7)12;/h1-13,21H;2-6,12H,1H3;/q;;+2/p-2.
What are the key properties of CID 20606810?
CID 20606810 has a molecular weight of 454.49 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20606810 is sourced from PubChem (CID 20606810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).