2,10,20,28,38,39,41,43-octazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene-40,44-diol

C36H20N8O2 — CID 136655942

IUPAC2,10,20,28,38,39,41,43-octazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene-40,44-diol
SMILESOc1c2cccc1c1nc3c(ccc4ccc5[nH]c(nc5c43)c3cccc(c3O)c3nc4c(ccc5ccc6[nH]c2nc6c54)[nH]3)[nH]1
InChIInChI=1S/C36H20N8O2/c45-31-17-3-1-4-18(31)34-38-22-12-8-16-10-14-24-30(26(16)28(22)42-34)44-36(40-24)20-6-2-5-19(32(20)46)35-39-23-13-9-15-7-11-21-27(41-33(17)37-21)25(15)29(23)43-35/h1-14,45-46H,(H,37,41)(H,38,42)(H,39,43)(H,40,44)
InChIKeyPWSSVXQFPUOZER-UHFFFAOYSA-N
MW596.61 g/mol
LogP8.08
Rot. Bonds

About 2,10,20,28,38,39,41,43-octazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene-40,44-diol

2,10,20,28,38,39,41,43-octazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene-40,44-diol (PubChem CID 136655942) has the molecular formula C36H20N8O2 and a molecular weight of 596.61 g/mol. Its IUPAC name is 2,10,20,28,38,39,41,43-octazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene-40,44-diol.

Molecular Properties

Compound Name2,10,20,28,38,39,41,43-octazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene-40,44-diol
PubChem CID136655942
Molecular FormulaC36H20N8O2
Molecular Weight596.61 g/mol
Exact Mass596.17
IUPAC Name2,10,20,28,38,39,41,43-octazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene-40,44-diol
SMILESOc1c2cccc1c1nc3c(ccc4ccc5[nH]c(nc5c43)c3cccc(c3O)c3nc4c(ccc5ccc6[nH]c2nc6c54)[nH]3)[nH]1
InChIInChI=1S/C36H20N8O2/c45-31-17-3-1-4-18(31)34-38-22-12-8-16-10-14-24-30(26(16)28(22)42-34)44-36(40-24)20-6-2-5-19(32(20)46)35-39-23-13-9-15-7-11-21-27(41-33(17)37-21)25(15)29(23)43-35/h1-14,45-46H,(H,37,41)(H,38,42)(H,39,43)(H,40,44)
InChIKeyPWSSVXQFPUOZER-UHFFFAOYSA-N
XLogP8.08
TPSA155.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500596.61
LogP ≤ 58.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2,10,20,28,38,39,41,43-octazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene-40,44-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,10,20,28,38,39,41,43-octazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene-40,44-diol?
The IUPAC name of 2,10,20,28,38,39,41,43-octazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene-40,44-diol (CID 136655942) is 2,10,20,28,38,39,41,43-octazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene-40,44-diol.
What is the SMILES notation for 2,10,20,28,38,39,41,43-octazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene-40,44-diol?
The canonical SMILES for 2,10,20,28,38,39,41,43-octazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene-40,44-diol is Oc1c2cccc1c1nc3c(ccc4ccc5[nH]c(nc5c43)c3cccc(c3O)c3nc4c(ccc5ccc6[nH]c2nc6c54)[nH]3)[nH]1.
What is the InChIKey of 2,10,20,28,38,39,41,43-octazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene-40,44-diol?
The InChIKey is PWSSVXQFPUOZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N8O2/c45-31-17-3-1-4-18(31)34-38-22-12-8-16-10-14-24-30(26(16)28(22)42-34)44-36(40-24)20-6-2-5-19(32(20)46)35-39-23-13-9-15-7-11-21-27(41-33(17)37-21)25(15)29(23)43-35/h1-14,45-46H,(H,37,41)(H,38,42)(H,39,43)(H,40,44).
What are the key properties of 2,10,20,28,38,39,41,43-octazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene-40,44-diol?
2,10,20,28,38,39,41,43-octazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene-40,44-diol has a molecular weight of 596.61 g/mol, XLogP of 8.08, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10,20,28,38,39,41,43-octazaundecacyclo[27.7.1.13,36.14,8.19,12.111,15.118,21.122,26.127,30.033,37.019,42]tetratetraconta-1(36),2,4(44),5,7,9,11,13,15(42),16,18,20,22,24,26(40),27,29,31,33(37),34-icosaene-40,44-diol is sourced from PubChem (CID 136655942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).