41,45-dioxa-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene

C40H20N4O2 — CID 122694655

IUPAC41,45-dioxa-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene
SMILESc1cc2cccc3c4ccc5oc6cnc(nc6c5c4)c4cccc5cccc(c6ncc7oc8ccc(cc8c7n6)c(c1)c23)c54
InChIInChI=1S/C40H20N4O2/c1-5-21-6-2-10-26-24-14-16-32-30(18-24)38-34(46-32)20-42-40(44-38)28-12-4-8-22-7-3-11-27(36(22)28)39-41-19-33-37(43-39)29-17-23(13-15-31(29)45-33)25(9-1)35(21)26/h1-20H
InChIKeyFIMXUAUPFDTTIA-UHFFFAOYSA-N
MW588.63 g/mol
LogP10.55
Rot. Bonds

About 41,45-dioxa-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene

41,45-dioxa-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene (PubChem CID 122694655) has the molecular formula C40H20N4O2 and a molecular weight of 588.63 g/mol. Its IUPAC name is 41,45-dioxa-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene.

Molecular Properties

Compound Name41,45-dioxa-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene
PubChem CID122694655
Molecular FormulaC40H20N4O2
Molecular Weight588.63 g/mol
Exact Mass588.16
IUPAC Name41,45-dioxa-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene
SMILESc1cc2cccc3c4ccc5oc6cnc(nc6c5c4)c4cccc5cccc(c6ncc7oc8ccc(cc8c7n6)c(c1)c23)c54
InChIInChI=1S/C40H20N4O2/c1-5-21-6-2-10-26-24-14-16-32-30(18-24)38-34(46-32)20-42-40(44-38)28-12-4-8-22-7-3-11-27(36(22)28)39-41-19-33-37(43-39)29-17-23(13-15-31(29)45-33)25(9-1)35(21)26/h1-20H
InChIKeyFIMXUAUPFDTTIA-UHFFFAOYSA-N
XLogP10.55
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 41,45-dioxa-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 41,45-dioxa-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene?
The IUPAC name of 41,45-dioxa-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene (CID 122694655) is 41,45-dioxa-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene.
What is the SMILES notation for 41,45-dioxa-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene?
The canonical SMILES for 41,45-dioxa-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene is c1cc2cccc3c4ccc5oc6cnc(nc6c5c4)c4cccc5cccc(c6ncc7oc8ccc(cc8c7n6)c(c1)c23)c54.
What is the InChIKey of 41,45-dioxa-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene?
The InChIKey is FIMXUAUPFDTTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20N4O2/c1-5-21-6-2-10-26-24-14-16-32-30(18-24)38-34(46-32)20-42-40(44-38)28-12-4-8-22-7-3-11-27(36(22)28)39-41-19-33-37(43-39)29-17-23(13-15-31(29)45-33)25(9-1)35(21)26/h1-20H.
What are the key properties of 41,45-dioxa-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene?
41,45-dioxa-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene has a molecular weight of 588.63 g/mol, XLogP of 10.55, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 41,45-dioxa-3,29,40,46-tetrazaundecacyclo[29.7.1.12,6.15,8.17,11.112,16.121,25.124,27.126,30.035,39.020,43]hexatetraconta-1(38),2,4,6(46),7,9,11(44),12,14,16(43),17,19,21(42),22,24,26(40),27,29,31,33,35(39),36-docosaene is sourced from PubChem (CID 122694655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).