5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene

C52H44N6O5 — CID 161172975

IUPAC5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene
SMILESC1=Nc2ccccc2CC2CCC3Oc4ccccc4N=C=Nc4ccccc4OC3CCC3Oc4ccccc4N=C=Nc4ccccc4OC3CCC2Oc2ccccc2N=1
InChIInChI=1S/C52H44N6O5/c1-2-14-37-35(13-1)31-36-25-26-49-51(62-47-23-11-6-18-41(47)57-33-55-39-16-4-9-21-45(39)60-49)29-30-52-50(28-27-43(36)59-44-20-8-3-15-38(44)54-32-53-37)61-46-22-10-5-17-40(46)56-34-58-42-19-7-12-24-48(42)63-52/h1-24,36,43,49-52H,25-31H2
InChIKeyNJASRKKNEVHYKX-UHFFFAOYSA-N
MW832.96 g/mol
LogP12.79
Rot. Bonds

About 5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene

5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene (PubChem CID 161172975) has the molecular formula C52H44N6O5 and a molecular weight of 832.96 g/mol. Its IUPAC name is 5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene.

Molecular Properties

Compound Name5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene
PubChem CID161172975
Molecular FormulaC52H44N6O5
Molecular Weight832.96 g/mol
Exact Mass832.34
IUPAC Name5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene
SMILESC1=Nc2ccccc2CC2CCC3Oc4ccccc4N=C=Nc4ccccc4OC3CCC3Oc4ccccc4N=C=Nc4ccccc4OC3CCC2Oc2ccccc2N=1
InChIInChI=1S/C52H44N6O5/c1-2-14-37-35(13-1)31-36-25-26-49-51(62-47-23-11-6-18-41(47)57-33-55-39-16-4-9-21-45(39)60-49)29-30-52-50(28-27-43(36)59-44-20-8-3-15-38(44)54-32-53-37)61-46-22-10-5-17-40(46)56-34-58-42-19-7-12-24-48(42)63-52/h1-24,36,43,49-52H,25-31H2
InChIKeyNJASRKKNEVHYKX-UHFFFAOYSA-N
XLogP12.79
TPSA120.31 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.96
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene?
The IUPAC name of 5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene (CID 161172975) is 5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene.
What is the SMILES notation for 5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene?
The canonical SMILES for 5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene is C1=Nc2ccccc2CC2CCC3Oc4ccccc4N=C=Nc4ccccc4OC3CCC3Oc4ccccc4N=C=Nc4ccccc4OC3CCC2Oc2ccccc2N=1.
What is the InChIKey of 5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene?
The InChIKey is NJASRKKNEVHYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N6O5/c1-2-14-37-35(13-1)31-36-25-26-49-51(62-47-23-11-6-18-41(47)57-33-55-39-16-4-9-21-45(39)60-49)29-30-52-50(28-27-43(36)59-44-20-8-3-15-38(44)54-32-53-37)61-46-22-10-5-17-40(46)56-34-58-42-19-7-12-24-48(42)63-52/h1-24,36,43,49-52H,25-31H2.
What are the key properties of 5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene?
5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene has a molecular weight of 832.96 g/mol, XLogP of 12.79, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5,21,26,42,47-pentaoxa-12,14,33,35,54,56-hexazadecacyclo[44.17.0.04,22.06,11.015,20.025,43.027,32.036,41.048,53.057,62]trihexaconta-6,8,10,12,13,15,17,19,27,29,31,33,34,36,38,40,48,50,52,54,55,57,59,61-tetracosaene is sourced from PubChem (CID 161172975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).