CID 20606811

C40H27AlNO2 — CID 20606811

IUPAC—
SMILESCc1cc(-c2cccc3ccccc23)c2cccnc2c1O[Al]Oc1ccc(-c2cccc3ccccc23)c2ccccc12
InChIInChI=1S/C20H15NO.C20H14O.Al/c1-13-12-18(17-10-5-11-21-19(17)20(13)22)16-9-4-7-14-6-2-3-8-15(14)16;21-20-13-12-18(17-9-3-4-10-19(17)20)16-11-5-7-14-6-1-2-8-15(14)16;/h2-12,22H,1H3;1-13,21H;/q;;+2/p-2
InChIKeyOCYAHALIJPVYAH-UHFFFAOYSA-L
MW580.64 g/mol
LogP10.33
Rot. Bonds6

About CID 20606811

CID 20606811 (PubChem CID 20606811) has the molecular formula C40H27AlNO2 and a molecular weight of 580.64 g/mol.

Molecular Properties

Compound NameCID 20606811
PubChem CID20606811
Molecular FormulaC40H27AlNO2
Molecular Weight580.64 g/mol
Exact Mass580.19
IUPAC Name—
SMILESCc1cc(-c2cccc3ccccc23)c2cccnc2c1O[Al]Oc1ccc(-c2cccc3ccccc23)c2ccccc12
InChIInChI=1S/C20H15NO.C20H14O.Al/c1-13-12-18(17-10-5-11-21-19(17)20(13)22)16-9-4-7-14-6-2-3-8-15(14)16;21-20-13-12-18(17-9-3-4-10-19(17)20)16-11-5-7-14-6-1-2-8-15(14)16;/h2-12,22H,1H3;1-13,21H;/q;;+2/p-2
InChIKeyOCYAHALIJPVYAH-UHFFFAOYSA-L
XLogP10.33
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 20606811?
The IUPAC name of CID 20606811 (CID 20606811) is not available.
What is the SMILES notation for CID 20606811?
The canonical SMILES for CID 20606811 is Cc1cc(-c2cccc3ccccc23)c2cccnc2c1O[Al]Oc1ccc(-c2cccc3ccccc23)c2ccccc12.
What is the InChIKey of CID 20606811?
The InChIKey is OCYAHALIJPVYAH-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H15NO.C20H14O.Al/c1-13-12-18(17-10-5-11-21-19(17)20(13)22)16-9-4-7-14-6-2-3-8-15(14)16;21-20-13-12-18(17-9-3-4-10-19(17)20)16-11-5-7-14-6-1-2-8-15(14)16;/h2-12,22H,1H3;1-13,21H;/q;;+2/p-2.
What are the key properties of CID 20606811?
CID 20606811 has a molecular weight of 580.64 g/mol, XLogP of 10.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20606811 is sourced from PubChem (CID 20606811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).