39-oxa-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.131,34]tritetraconta-6,8,19(41),20,22(40),31,33,42-octaene

C34H52N8O — CID 102503341

IUPAC39-oxa-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.131,34]tritetraconta-6,8,19(41),20,22(40),31,33,42-octaene
SMILESc1cc2ccc1CNCCN1CCNCc3ccc(cc3)CNCCN(CCNC2)CCNCc2ccc(o2)CNCC1
InChIInChI=1S/C34H52N8O/c1-2-30-4-3-29(1)23-35-11-17-41-19-13-37-25-31-5-7-32(8-6-31)26-38-14-20-42(18-12-36-24-30)22-16-40-28-34-10-9-33(43-34)27-39-15-21-41/h1-10,35-40H,11-28H2
InChIKeyGCFPNTMFENNWTB-UHFFFAOYSA-N
MW588.85 g/mol
LogP1.85
Rot. Bonds

About 39-oxa-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.131,34]tritetraconta-6,8,19(41),20,22(40),31,33,42-octaene

39-oxa-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.131,34]tritetraconta-6,8,19(41),20,22(40),31,33,42-octaene (PubChem CID 102503341) has the molecular formula C34H52N8O and a molecular weight of 588.85 g/mol. Its IUPAC name is 39-oxa-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.131,34]tritetraconta-6,8,19(41),20,22(40),31,33,42-octaene.

Molecular Properties

Compound Name39-oxa-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.131,34]tritetraconta-6,8,19(41),20,22(40),31,33,42-octaene
PubChem CID102503341
Molecular FormulaC34H52N8O
Molecular Weight588.85 g/mol
Exact Mass588.43
IUPAC Name39-oxa-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.131,34]tritetraconta-6,8,19(41),20,22(40),31,33,42-octaene
SMILESc1cc2ccc1CNCCN1CCNCc3ccc(cc3)CNCCN(CCNC2)CCNCc2ccc(o2)CNCC1
InChIInChI=1S/C34H52N8O/c1-2-30-4-3-29(1)23-35-11-17-41-19-13-37-25-31-5-7-32(8-6-31)26-38-14-20-42(18-12-36-24-30)22-16-40-28-34-10-9-33(43-34)27-39-15-21-41/h1-10,35-40H,11-28H2
InChIKeyGCFPNTMFENNWTB-UHFFFAOYSA-N
XLogP1.85
TPSA91.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.85
LogP ≤ 51.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 39-oxa-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.131,34]tritetraconta-6,8,19(41),20,22(40),31,33,42-octaene with MolForge

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Related Compounds

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CID 4867773
1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene
CID 10697879
carbonic acid;bis(copper(1+));1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene
CID 6394272
27-methylidene-1,4,11,14,28,35-hexazapentacyclo[12.12.11.26,9.219,22.230,33]tritetraconta-6,8,19(41),20,22(40),30,32,38,42-nonaene
CID 58112248
3,7,11,14,18,22-hexazabicyclo[22.2.2]octacosa-1(26),24,27-triene
CID 10510676
3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene
CID 10446177
tris(acetonitrile);2,9,31-trimethoxy-11,29,37-trioxa-17,20,23,43-tetrazanonacyclo[18.16.9.37,30.212,15.225,28.238,41.16,10.04,35.033,49]pentapentaconta-1,3,6(55),7,9,12(54),13,15(53),25,27,30,32,35,38(47),39,41(46),48,51-octadecaene;dihydrate
CID 139132322
1,8,11,14,22,25,30,36-octazapentacyclo[20.5.5.58,14.23,6.116,20]tetraconta-3(40),4,6(39),16,18,20(33)-hexaene
CID 10840372
1,4,7,9,11,14,19-heptazatricyclo[7.7.4.24,14]docosane
CID 102300822
1,4,7,10-tetrazabicyclo[5.5.3]pentadecane
CID 15800439
9-oxa-1,17,20,25-tetrazapentacyclo[15.5.5.03,8.07,11.010,15]heptacosa-3(8),4,6,10(15),11,13-hexaene
CID 102158053
1,5,7,11,15,17,21,24,29-nonazatetracyclo[19.5.5.23,6.216,19]pentatriaconta-3,5,16,18,32,34-hexaene
CID 102314844

Frequently Asked Questions

What is the IUPAC name of 39-oxa-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.131,34]tritetraconta-6,8,19(41),20,22(40),31,33,42-octaene?
The IUPAC name of 39-oxa-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.131,34]tritetraconta-6,8,19(41),20,22(40),31,33,42-octaene (CID 102503341) is 39-oxa-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.131,34]tritetraconta-6,8,19(41),20,22(40),31,33,42-octaene.
What is the SMILES notation for 39-oxa-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.131,34]tritetraconta-6,8,19(41),20,22(40),31,33,42-octaene?
The canonical SMILES for 39-oxa-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.131,34]tritetraconta-6,8,19(41),20,22(40),31,33,42-octaene is c1cc2ccc1CNCCN1CCNCc3ccc(cc3)CNCCN(CCNC2)CCNCc2ccc(o2)CNCC1.
What is the InChIKey of 39-oxa-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.131,34]tritetraconta-6,8,19(41),20,22(40),31,33,42-octaene?
The InChIKey is GCFPNTMFENNWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N8O/c1-2-30-4-3-29(1)23-35-11-17-41-19-13-37-25-31-5-7-32(8-6-31)26-38-14-20-42(18-12-36-24-30)22-16-40-28-34-10-9-33(43-34)27-39-15-21-41/h1-10,35-40H,11-28H2.
What are the key properties of 39-oxa-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.131,34]tritetraconta-6,8,19(41),20,22(40),31,33,42-octaene?
39-oxa-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.131,34]tritetraconta-6,8,19(41),20,22(40),31,33,42-octaene has a molecular weight of 588.85 g/mol, XLogP of 1.85, 0 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 39-oxa-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.131,34]tritetraconta-6,8,19(41),20,22(40),31,33,42-octaene is sourced from PubChem (CID 102503341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).