6,9,12,15,24,27,30,33,36,39-decaoxa-21,42,43,46-tetrazapentacyclo[38.2.2.22,5.216,19.220,23]pentaconta-1(42),2(50),3,5(49),16,18,20(46),21,23(45),40,43,47-dodecaene

C36H44N4O10 — CID 101073467

IUPAC6,9,12,15,24,27,30,33,36,39-decaoxa-21,42,43,46-tetrazapentacyclo[38.2.2.22,5.216,19.220,23]pentaconta-1(42),2(50),3,5(49),16,18,20(46),21,23(45),40,43,47-dodecaene
SMILESc1nc2ncc1OCCOCCOCCOCCOCCOc1cnc(nc1)-c1ccc(cc1)OCCOCCOCCOc1ccc-2cc1
InChIInChI=1S/C36H44N4O10/c1-5-31-6-2-29(1)35-37-25-33(26-38-35)49-23-19-45-13-11-41-9-10-42-12-14-46-20-24-50-34-27-39-36(40-28-34)30-3-7-32(8-4-30)48-22-18-44-16-15-43-17-21-47-31/h1-8,25-28H,9-24H2
InChIKeySXKVBRXUIIHRLZ-UHFFFAOYSA-N
MW692.77 g/mol
LogP3.93
Rot. Bonds

About 6,9,12,15,24,27,30,33,36,39-decaoxa-21,42,43,46-tetrazapentacyclo[38.2.2.22,5.216,19.220,23]pentaconta-1(42),2(50),3,5(49),16,18,20(46),21,23(45),40,43,47-dodecaene

6,9,12,15,24,27,30,33,36,39-decaoxa-21,42,43,46-tetrazapentacyclo[38.2.2.22,5.216,19.220,23]pentaconta-1(42),2(50),3,5(49),16,18,20(46),21,23(45),40,43,47-dodecaene (PubChem CID 101073467) has the molecular formula C36H44N4O10 and a molecular weight of 692.77 g/mol. Its IUPAC name is 6,9,12,15,24,27,30,33,36,39-decaoxa-21,42,43,46-tetrazapentacyclo[38.2.2.22,5.216,19.220,23]pentaconta-1(42),2(50),3,5(49),16,18,20(46),21,23(45),40,43,47-dodecaene.

Molecular Properties

Compound Name6,9,12,15,24,27,30,33,36,39-decaoxa-21,42,43,46-tetrazapentacyclo[38.2.2.22,5.216,19.220,23]pentaconta-1(42),2(50),3,5(49),16,18,20(46),21,23(45),40,43,47-dodecaene
PubChem CID101073467
Molecular FormulaC36H44N4O10
Molecular Weight692.77 g/mol
Exact Mass692.31
IUPAC Name6,9,12,15,24,27,30,33,36,39-decaoxa-21,42,43,46-tetrazapentacyclo[38.2.2.22,5.216,19.220,23]pentaconta-1(42),2(50),3,5(49),16,18,20(46),21,23(45),40,43,47-dodecaene
SMILESc1nc2ncc1OCCOCCOCCOCCOCCOc1cnc(nc1)-c1ccc(cc1)OCCOCCOCCOc1ccc-2cc1
InChIInChI=1S/C36H44N4O10/c1-5-31-6-2-29(1)35-37-25-33(26-38-35)49-23-19-45-13-11-41-9-10-42-12-14-46-20-24-50-34-27-39-36(40-28-34)30-3-7-32(8-4-30)48-22-18-44-16-15-43-17-21-47-31/h1-8,25-28H,9-24H2
InChIKeySXKVBRXUIIHRLZ-UHFFFAOYSA-N
XLogP3.93
TPSA143.86 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.77
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 6,9,12,15,24,27,30,33,36,39-decaoxa-21,42,43,46-tetrazapentacyclo[38.2.2.22,5.216,19.220,23]pentaconta-1(42),2(50),3,5(49),16,18,20(46),21,23(45),40,43,47-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,9,12,15,24,27,30,33,36,39-decaoxa-21,42,43,46-tetrazapentacyclo[38.2.2.22,5.216,19.220,23]pentaconta-1(42),2(50),3,5(49),16,18,20(46),21,23(45),40,43,47-dodecaene?
The IUPAC name of 6,9,12,15,24,27,30,33,36,39-decaoxa-21,42,43,46-tetrazapentacyclo[38.2.2.22,5.216,19.220,23]pentaconta-1(42),2(50),3,5(49),16,18,20(46),21,23(45),40,43,47-dodecaene (CID 101073467) is 6,9,12,15,24,27,30,33,36,39-decaoxa-21,42,43,46-tetrazapentacyclo[38.2.2.22,5.216,19.220,23]pentaconta-1(42),2(50),3,5(49),16,18,20(46),21,23(45),40,43,47-dodecaene.
What is the SMILES notation for 6,9,12,15,24,27,30,33,36,39-decaoxa-21,42,43,46-tetrazapentacyclo[38.2.2.22,5.216,19.220,23]pentaconta-1(42),2(50),3,5(49),16,18,20(46),21,23(45),40,43,47-dodecaene?
The canonical SMILES for 6,9,12,15,24,27,30,33,36,39-decaoxa-21,42,43,46-tetrazapentacyclo[38.2.2.22,5.216,19.220,23]pentaconta-1(42),2(50),3,5(49),16,18,20(46),21,23(45),40,43,47-dodecaene is c1nc2ncc1OCCOCCOCCOCCOCCOc1cnc(nc1)-c1ccc(cc1)OCCOCCOCCOc1ccc-2cc1.
What is the InChIKey of 6,9,12,15,24,27,30,33,36,39-decaoxa-21,42,43,46-tetrazapentacyclo[38.2.2.22,5.216,19.220,23]pentaconta-1(42),2(50),3,5(49),16,18,20(46),21,23(45),40,43,47-dodecaene?
The InChIKey is SXKVBRXUIIHRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O10/c1-5-31-6-2-29(1)35-37-25-33(26-38-35)49-23-19-45-13-11-41-9-10-42-12-14-46-20-24-50-34-27-39-36(40-28-34)30-3-7-32(8-4-30)48-22-18-44-16-15-43-17-21-47-31/h1-8,25-28H,9-24H2.
What are the key properties of 6,9,12,15,24,27,30,33,36,39-decaoxa-21,42,43,46-tetrazapentacyclo[38.2.2.22,5.216,19.220,23]pentaconta-1(42),2(50),3,5(49),16,18,20(46),21,23(45),40,43,47-dodecaene?
6,9,12,15,24,27,30,33,36,39-decaoxa-21,42,43,46-tetrazapentacyclo[38.2.2.22,5.216,19.220,23]pentaconta-1(42),2(50),3,5(49),16,18,20(46),21,23(45),40,43,47-dodecaene has a molecular weight of 692.77 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9,12,15,24,27,30,33,36,39-decaoxa-21,42,43,46-tetrazapentacyclo[38.2.2.22,5.216,19.220,23]pentaconta-1(42),2(50),3,5(49),16,18,20(46),21,23(45),40,43,47-dodecaene is sourced from PubChem (CID 101073467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).