2,44,45-trioxa-47,48-diaza-1-aluminanonacyclo[23.19.2.14,8.138,42.09,14.015,20.021,46.026,31.032,37]octatetraconta-4,6,8(48),9,11,13,15,17,19,21(46),22,24,26,28,30,32,34,36,38(47),39,41-henicosaene-3,43-dione

C42H25AlN2O5 — CID 58621190

IUPAC2,44,45-trioxa-47,48-diaza-1-aluminanonacyclo[23.19.2.14,8.138,42.09,14.015,20.021,46.026,31.032,37]octatetraconta-4,6,8(48),9,11,13,15,17,19,21(46),22,24,26,28,30,32,34,36,38(47),39,41-henicosaene-3,43-dione
SMILESO=C1O[Al]2OC(=O)c3cccc(n3)-c3ccccc3-c3ccccc3-c3cccc(c3O2)-c2ccccc2-c2ccccc2-c2cccc1n2
InChIInChI=1S/C42H28N2O5.Al/c45-40-34(30-16-3-1-12-26(30)28-14-5-7-18-32(28)36-22-10-24-38(43-36)41(46)47)20-9-21-35(40)31-17-4-2-13-27(31)29-15-6-8-19-33(29)37-23-11-25-39(44-37)42(48)49;/h1-25,45H,(H,46,47)(H,48,49);/q;+3/p-3
InChIKeyPUIWKIWQNUVFIQ-UHFFFAOYSA-K
MW664.65 g/mol
LogP9.18
Rot. Bonds

About 2,44,45-trioxa-47,48-diaza-1-aluminanonacyclo[23.19.2.14,8.138,42.09,14.015,20.021,46.026,31.032,37]octatetraconta-4,6,8(48),9,11,13,15,17,19,21(46),22,24,26,28,30,32,34,36,38(47),39,41-henicosaene-3,43-dione

2,44,45-trioxa-47,48-diaza-1-aluminanonacyclo[23.19.2.14,8.138,42.09,14.015,20.021,46.026,31.032,37]octatetraconta-4,6,8(48),9,11,13,15,17,19,21(46),22,24,26,28,30,32,34,36,38(47),39,41-henicosaene-3,43-dione (PubChem CID 58621190) has the molecular formula C42H25AlN2O5 and a molecular weight of 664.65 g/mol. Its IUPAC name is 2,44,45-trioxa-47,48-diaza-1-aluminanonacyclo[23.19.2.14,8.138,42.09,14.015,20.021,46.026,31.032,37]octatetraconta-4,6,8(48),9,11,13,15,17,19,21(46),22,24,26,28,30,32,34,36,38(47),39,41-henicosaene-3,43-dione.

Molecular Properties

Compound Name2,44,45-trioxa-47,48-diaza-1-aluminanonacyclo[23.19.2.14,8.138,42.09,14.015,20.021,46.026,31.032,37]octatetraconta-4,6,8(48),9,11,13,15,17,19,21(46),22,24,26,28,30,32,34,36,38(47),39,41-henicosaene-3,43-dione
PubChem CID58621190
Molecular FormulaC42H25AlN2O5
Molecular Weight664.65 g/mol
Exact Mass664.16
IUPAC Name2,44,45-trioxa-47,48-diaza-1-aluminanonacyclo[23.19.2.14,8.138,42.09,14.015,20.021,46.026,31.032,37]octatetraconta-4,6,8(48),9,11,13,15,17,19,21(46),22,24,26,28,30,32,34,36,38(47),39,41-henicosaene-3,43-dione
SMILESO=C1O[Al]2OC(=O)c3cccc(n3)-c3ccccc3-c3ccccc3-c3cccc(c3O2)-c2ccccc2-c2ccccc2-c2cccc1n2
InChIInChI=1S/C42H28N2O5.Al/c45-40-34(30-16-3-1-12-26(30)28-14-5-7-18-32(28)36-22-10-24-38(43-36)41(46)47)20-9-21-35(40)31-17-4-2-13-27(31)29-15-6-8-19-33(29)37-23-11-25-39(44-37)42(48)49;/h1-25,45H,(H,46,47)(H,48,49);/q;+3/p-3
InChIKeyPUIWKIWQNUVFIQ-UHFFFAOYSA-K
XLogP9.18
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.65
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2,44,45-trioxa-47,48-diaza-1-aluminanonacyclo[23.19.2.14,8.138,42.09,14.015,20.021,46.026,31.032,37]octatetraconta-4,6,8(48),9,11,13,15,17,19,21(46),22,24,26,28,30,32,34,36,38(47),39,41-henicosaene-3,43-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,44,45-trioxa-47,48-diaza-1-aluminanonacyclo[23.19.2.14,8.138,42.09,14.015,20.021,46.026,31.032,37]octatetraconta-4,6,8(48),9,11,13,15,17,19,21(46),22,24,26,28,30,32,34,36,38(47),39,41-henicosaene-3,43-dione?
The IUPAC name of 2,44,45-trioxa-47,48-diaza-1-aluminanonacyclo[23.19.2.14,8.138,42.09,14.015,20.021,46.026,31.032,37]octatetraconta-4,6,8(48),9,11,13,15,17,19,21(46),22,24,26,28,30,32,34,36,38(47),39,41-henicosaene-3,43-dione (CID 58621190) is 2,44,45-trioxa-47,48-diaza-1-aluminanonacyclo[23.19.2.14,8.138,42.09,14.015,20.021,46.026,31.032,37]octatetraconta-4,6,8(48),9,11,13,15,17,19,21(46),22,24,26,28,30,32,34,36,38(47),39,41-henicosaene-3,43-dione.
What is the SMILES notation for 2,44,45-trioxa-47,48-diaza-1-aluminanonacyclo[23.19.2.14,8.138,42.09,14.015,20.021,46.026,31.032,37]octatetraconta-4,6,8(48),9,11,13,15,17,19,21(46),22,24,26,28,30,32,34,36,38(47),39,41-henicosaene-3,43-dione?
The canonical SMILES for 2,44,45-trioxa-47,48-diaza-1-aluminanonacyclo[23.19.2.14,8.138,42.09,14.015,20.021,46.026,31.032,37]octatetraconta-4,6,8(48),9,11,13,15,17,19,21(46),22,24,26,28,30,32,34,36,38(47),39,41-henicosaene-3,43-dione is O=C1O[Al]2OC(=O)c3cccc(n3)-c3ccccc3-c3ccccc3-c3cccc(c3O2)-c2ccccc2-c2ccccc2-c2cccc1n2.
What is the InChIKey of 2,44,45-trioxa-47,48-diaza-1-aluminanonacyclo[23.19.2.14,8.138,42.09,14.015,20.021,46.026,31.032,37]octatetraconta-4,6,8(48),9,11,13,15,17,19,21(46),22,24,26,28,30,32,34,36,38(47),39,41-henicosaene-3,43-dione?
The InChIKey is PUIWKIWQNUVFIQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C42H28N2O5.Al/c45-40-34(30-16-3-1-12-26(30)28-14-5-7-18-32(28)36-22-10-24-38(43-36)41(46)47)20-9-21-35(40)31-17-4-2-13-27(31)29-15-6-8-19-33(29)37-23-11-25-39(44-37)42(48)49;/h1-25,45H,(H,46,47)(H,48,49);/q;+3/p-3.
What are the key properties of 2,44,45-trioxa-47,48-diaza-1-aluminanonacyclo[23.19.2.14,8.138,42.09,14.015,20.021,46.026,31.032,37]octatetraconta-4,6,8(48),9,11,13,15,17,19,21(46),22,24,26,28,30,32,34,36,38(47),39,41-henicosaene-3,43-dione?
2,44,45-trioxa-47,48-diaza-1-aluminanonacyclo[23.19.2.14,8.138,42.09,14.015,20.021,46.026,31.032,37]octatetraconta-4,6,8(48),9,11,13,15,17,19,21(46),22,24,26,28,30,32,34,36,38(47),39,41-henicosaene-3,43-dione has a molecular weight of 664.65 g/mol, XLogP of 9.18, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,44,45-trioxa-47,48-diaza-1-aluminanonacyclo[23.19.2.14,8.138,42.09,14.015,20.021,46.026,31.032,37]octatetraconta-4,6,8(48),9,11,13,15,17,19,21(46),22,24,26,28,30,32,34,36,38(47),39,41-henicosaene-3,43-dione is sourced from PubChem (CID 58621190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).