8,14,19,25-tetraoxa-16,46-diazanonacyclo[30.6.6.215,18.19,13.120,24.02,7.026,31.033,38.039,44]octatetraconta-1(39),2,4,6,9(48),10,12,15(47),16,18(46),20,22,24(45),26,28,30,32(44),33,35,37,40,42-docosaene

C42H26N2O4 — CID 59760682

IUPAC8,14,19,25-tetraoxa-16,46-diazanonacyclo[30.6.6.215,18.19,13.120,24.02,7.026,31.033,38.039,44]octatetraconta-1(39),2,4,6,9(48),10,12,15(47),16,18(46),20,22,24(45),26,28,30,32(44),33,35,37,40,42-docosaene
SMILESc1cc2cc(c1)oc1ccccc1c1c3ccccc3c(c3ccccc3oc3cccc(c3)oc3cnc(cn3)o2)c2ccccc21
InChIInChI=1S/C42H26N2O4/c1-2-16-32-31(15-1)41-33-17-3-4-18-34(33)42(32)36-20-6-8-22-38(36)46-28-12-10-14-30(24-28)48-40-26-43-39(25-44-40)47-29-13-9-11-27(23-29)45-37-21-7-5-19-35(37)41/h1-26H
InChIKeyIAOJRWNVKSVSJA-UHFFFAOYSA-N
MW622.68 g/mol
LogP12.01
Rot. Bonds

About 8,14,19,25-tetraoxa-16,46-diazanonacyclo[30.6.6.215,18.19,13.120,24.02,7.026,31.033,38.039,44]octatetraconta-1(39),2,4,6,9(48),10,12,15(47),16,18(46),20,22,24(45),26,28,30,32(44),33,35,37,40,42-docosaene

8,14,19,25-tetraoxa-16,46-diazanonacyclo[30.6.6.215,18.19,13.120,24.02,7.026,31.033,38.039,44]octatetraconta-1(39),2,4,6,9(48),10,12,15(47),16,18(46),20,22,24(45),26,28,30,32(44),33,35,37,40,42-docosaene (PubChem CID 59760682) has the molecular formula C42H26N2O4 and a molecular weight of 622.68 g/mol. Its IUPAC name is 8,14,19,25-tetraoxa-16,46-diazanonacyclo[30.6.6.215,18.19,13.120,24.02,7.026,31.033,38.039,44]octatetraconta-1(39),2,4,6,9(48),10,12,15(47),16,18(46),20,22,24(45),26,28,30,32(44),33,35,37,40,42-docosaene.

Molecular Properties

Compound Name8,14,19,25-tetraoxa-16,46-diazanonacyclo[30.6.6.215,18.19,13.120,24.02,7.026,31.033,38.039,44]octatetraconta-1(39),2,4,6,9(48),10,12,15(47),16,18(46),20,22,24(45),26,28,30,32(44),33,35,37,40,42-docosaene
PubChem CID59760682
Molecular FormulaC42H26N2O4
Molecular Weight622.68 g/mol
Exact Mass622.19
IUPAC Name8,14,19,25-tetraoxa-16,46-diazanonacyclo[30.6.6.215,18.19,13.120,24.02,7.026,31.033,38.039,44]octatetraconta-1(39),2,4,6,9(48),10,12,15(47),16,18(46),20,22,24(45),26,28,30,32(44),33,35,37,40,42-docosaene
SMILESc1cc2cc(c1)oc1ccccc1c1c3ccccc3c(c3ccccc3oc3cccc(c3)oc3cnc(cn3)o2)c2ccccc21
InChIInChI=1S/C42H26N2O4/c1-2-16-32-31(15-1)41-33-17-3-4-18-34(33)42(32)36-20-6-8-22-38(36)46-28-12-10-14-30(24-28)48-40-26-43-39(25-44-40)47-29-13-9-11-27(23-29)45-37-21-7-5-19-35(37)41/h1-26H
InChIKeyIAOJRWNVKSVSJA-UHFFFAOYSA-N
XLogP12.01
TPSA78.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.68
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 8,14,19,25-tetraoxa-16,46-diazanonacyclo[30.6.6.215,18.19,13.120,24.02,7.026,31.033,38.039,44]octatetraconta-1(39),2,4,6,9(48),10,12,15(47),16,18(46),20,22,24(45),26,28,30,32(44),33,35,37,40,42-docosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,14,19,25-tetraoxa-16,46-diazanonacyclo[30.6.6.215,18.19,13.120,24.02,7.026,31.033,38.039,44]octatetraconta-1(39),2,4,6,9(48),10,12,15(47),16,18(46),20,22,24(45),26,28,30,32(44),33,35,37,40,42-docosaene?
The IUPAC name of 8,14,19,25-tetraoxa-16,46-diazanonacyclo[30.6.6.215,18.19,13.120,24.02,7.026,31.033,38.039,44]octatetraconta-1(39),2,4,6,9(48),10,12,15(47),16,18(46),20,22,24(45),26,28,30,32(44),33,35,37,40,42-docosaene (CID 59760682) is 8,14,19,25-tetraoxa-16,46-diazanonacyclo[30.6.6.215,18.19,13.120,24.02,7.026,31.033,38.039,44]octatetraconta-1(39),2,4,6,9(48),10,12,15(47),16,18(46),20,22,24(45),26,28,30,32(44),33,35,37,40,42-docosaene.
What is the SMILES notation for 8,14,19,25-tetraoxa-16,46-diazanonacyclo[30.6.6.215,18.19,13.120,24.02,7.026,31.033,38.039,44]octatetraconta-1(39),2,4,6,9(48),10,12,15(47),16,18(46),20,22,24(45),26,28,30,32(44),33,35,37,40,42-docosaene?
The canonical SMILES for 8,14,19,25-tetraoxa-16,46-diazanonacyclo[30.6.6.215,18.19,13.120,24.02,7.026,31.033,38.039,44]octatetraconta-1(39),2,4,6,9(48),10,12,15(47),16,18(46),20,22,24(45),26,28,30,32(44),33,35,37,40,42-docosaene is c1cc2cc(c1)oc1ccccc1c1c3ccccc3c(c3ccccc3oc3cccc(c3)oc3cnc(cn3)o2)c2ccccc21.
What is the InChIKey of 8,14,19,25-tetraoxa-16,46-diazanonacyclo[30.6.6.215,18.19,13.120,24.02,7.026,31.033,38.039,44]octatetraconta-1(39),2,4,6,9(48),10,12,15(47),16,18(46),20,22,24(45),26,28,30,32(44),33,35,37,40,42-docosaene?
The InChIKey is IAOJRWNVKSVSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2O4/c1-2-16-32-31(15-1)41-33-17-3-4-18-34(33)42(32)36-20-6-8-22-38(36)46-28-12-10-14-30(24-28)48-40-26-43-39(25-44-40)47-29-13-9-11-27(23-29)45-37-21-7-5-19-35(37)41/h1-26H.
What are the key properties of 8,14,19,25-tetraoxa-16,46-diazanonacyclo[30.6.6.215,18.19,13.120,24.02,7.026,31.033,38.039,44]octatetraconta-1(39),2,4,6,9(48),10,12,15(47),16,18(46),20,22,24(45),26,28,30,32(44),33,35,37,40,42-docosaene?
8,14,19,25-tetraoxa-16,46-diazanonacyclo[30.6.6.215,18.19,13.120,24.02,7.026,31.033,38.039,44]octatetraconta-1(39),2,4,6,9(48),10,12,15(47),16,18(46),20,22,24(45),26,28,30,32(44),33,35,37,40,42-docosaene has a molecular weight of 622.68 g/mol, XLogP of 12.01, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14,19,25-tetraoxa-16,46-diazanonacyclo[30.6.6.215,18.19,13.120,24.02,7.026,31.033,38.039,44]octatetraconta-1(39),2,4,6,9(48),10,12,15(47),16,18(46),20,22,24(45),26,28,30,32(44),33,35,37,40,42-docosaene is sourced from PubChem (CID 59760682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).