3,34-dimethoxy-8,29-dioxa-45,48-diazahexacyclo[34.8.4.02,7.030,35.039,47.042,46]octatetraconta-1(45),2(7),3,5,30(35),31,33,36(48),37,39(47),40,42(46),43-tridecaene

C46H58N2O4 — CID 134837872

IUPAC3,34-dimethoxy-8,29-dioxa-45,48-diazahexacyclo[34.8.4.02,7.030,35.039,47.042,46]octatetraconta-1(45),2(7),3,5,30(35),31,33,36(48),37,39(47),40,42(46),43-tridecaene
SMILESCOc1cccc2c1-c1ccc3ccc4ccc(nc4c3n1)-c1c(OC)cccc1OCCCCCCCCCCCCCCCCCCCCO2
InChIInChI=1S/C46H58N2O4/c1-49-39-23-21-25-41-43(39)37-31-29-35-27-28-36-30-32-38(48-46(36)45(35)47-37)44-40(50-2)24-22-26-42(44)52-34-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-33-51-41/h21-32H,3-20,33-34H2,1-2H3
InChIKeyJUYIHRGWWAAYER-UHFFFAOYSA-N
MW702.98 g/mol
LogP12.93
Rot. Bonds2

About 3,34-dimethoxy-8,29-dioxa-45,48-diazahexacyclo[34.8.4.02,7.030,35.039,47.042,46]octatetraconta-1(45),2(7),3,5,30(35),31,33,36(48),37,39(47),40,42(46),43-tridecaene

3,34-dimethoxy-8,29-dioxa-45,48-diazahexacyclo[34.8.4.02,7.030,35.039,47.042,46]octatetraconta-1(45),2(7),3,5,30(35),31,33,36(48),37,39(47),40,42(46),43-tridecaene (PubChem CID 134837872) has the molecular formula C46H58N2O4 and a molecular weight of 702.98 g/mol. Its IUPAC name is 3,34-dimethoxy-8,29-dioxa-45,48-diazahexacyclo[34.8.4.02,7.030,35.039,47.042,46]octatetraconta-1(45),2(7),3,5,30(35),31,33,36(48),37,39(47),40,42(46),43-tridecaene.

Molecular Properties

Compound Name3,34-dimethoxy-8,29-dioxa-45,48-diazahexacyclo[34.8.4.02,7.030,35.039,47.042,46]octatetraconta-1(45),2(7),3,5,30(35),31,33,36(48),37,39(47),40,42(46),43-tridecaene
PubChem CID134837872
Molecular FormulaC46H58N2O4
Molecular Weight702.98 g/mol
Exact Mass702.44
IUPAC Name3,34-dimethoxy-8,29-dioxa-45,48-diazahexacyclo[34.8.4.02,7.030,35.039,47.042,46]octatetraconta-1(45),2(7),3,5,30(35),31,33,36(48),37,39(47),40,42(46),43-tridecaene
SMILESCOc1cccc2c1-c1ccc3ccc4ccc(nc4c3n1)-c1c(OC)cccc1OCCCCCCCCCCCCCCCCCCCCO2
InChIInChI=1S/C46H58N2O4/c1-49-39-23-21-25-41-43(39)37-31-29-35-27-28-36-30-32-38(48-46(36)45(35)47-37)44-40(50-2)24-22-26-42(44)52-34-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-33-51-41/h21-32H,3-20,33-34H2,1-2H3
InChIKeyJUYIHRGWWAAYER-UHFFFAOYSA-N
XLogP12.93
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.98
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,34-dimethoxy-8,29-dioxa-45,48-diazahexacyclo[34.8.4.02,7.030,35.039,47.042,46]octatetraconta-1(45),2(7),3,5,30(35),31,33,36(48),37,39(47),40,42(46),43-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,34-dimethoxy-8,29-dioxa-45,48-diazahexacyclo[34.8.4.02,7.030,35.039,47.042,46]octatetraconta-1(45),2(7),3,5,30(35),31,33,36(48),37,39(47),40,42(46),43-tridecaene?
The IUPAC name of 3,34-dimethoxy-8,29-dioxa-45,48-diazahexacyclo[34.8.4.02,7.030,35.039,47.042,46]octatetraconta-1(45),2(7),3,5,30(35),31,33,36(48),37,39(47),40,42(46),43-tridecaene (CID 134837872) is 3,34-dimethoxy-8,29-dioxa-45,48-diazahexacyclo[34.8.4.02,7.030,35.039,47.042,46]octatetraconta-1(45),2(7),3,5,30(35),31,33,36(48),37,39(47),40,42(46),43-tridecaene.
What is the SMILES notation for 3,34-dimethoxy-8,29-dioxa-45,48-diazahexacyclo[34.8.4.02,7.030,35.039,47.042,46]octatetraconta-1(45),2(7),3,5,30(35),31,33,36(48),37,39(47),40,42(46),43-tridecaene?
The canonical SMILES for 3,34-dimethoxy-8,29-dioxa-45,48-diazahexacyclo[34.8.4.02,7.030,35.039,47.042,46]octatetraconta-1(45),2(7),3,5,30(35),31,33,36(48),37,39(47),40,42(46),43-tridecaene is COc1cccc2c1-c1ccc3ccc4ccc(nc4c3n1)-c1c(OC)cccc1OCCCCCCCCCCCCCCCCCCCCO2.
What is the InChIKey of 3,34-dimethoxy-8,29-dioxa-45,48-diazahexacyclo[34.8.4.02,7.030,35.039,47.042,46]octatetraconta-1(45),2(7),3,5,30(35),31,33,36(48),37,39(47),40,42(46),43-tridecaene?
The InChIKey is JUYIHRGWWAAYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N2O4/c1-49-39-23-21-25-41-43(39)37-31-29-35-27-28-36-30-32-38(48-46(36)45(35)47-37)44-40(50-2)24-22-26-42(44)52-34-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-33-51-41/h21-32H,3-20,33-34H2,1-2H3.
What are the key properties of 3,34-dimethoxy-8,29-dioxa-45,48-diazahexacyclo[34.8.4.02,7.030,35.039,47.042,46]octatetraconta-1(45),2(7),3,5,30(35),31,33,36(48),37,39(47),40,42(46),43-tridecaene?
3,34-dimethoxy-8,29-dioxa-45,48-diazahexacyclo[34.8.4.02,7.030,35.039,47.042,46]octatetraconta-1(45),2(7),3,5,30(35),31,33,36(48),37,39(47),40,42(46),43-tridecaene has a molecular weight of 702.98 g/mol, XLogP of 12.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,34-dimethoxy-8,29-dioxa-45,48-diazahexacyclo[34.8.4.02,7.030,35.039,47.042,46]octatetraconta-1(45),2(7),3,5,30(35),31,33,36(48),37,39(47),40,42(46),43-tridecaene is sourced from PubChem (CID 134837872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).