3,18-dioxa-21,24,27-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,25.026,31]hentriaconta-1,4,6,8,10,12,14,16,19,22,24,26(31),27,29-tetradecaene

C26H13N3O2 — CID 163779955

IUPAC3,18-dioxa-21,24,27-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,25.026,31]hentriaconta-1,4,6,8,10,12,14,16,19,22,24,26(31),27,29-tetradecaene
SMILESc1ccc2c(c1)oc1c2c2c3ccccc3oc2c2c1c1cccnc1c1nccn12
InChIInChI=1S/C26H13N3O2/c1-3-9-17-14(6-1)19-20-15-7-2-4-10-18(15)31-25(20)23-21(24(19)30-17)16-8-5-11-27-22(16)26-28-12-13-29(23)26/h1-13H
InChIKeyZDBJEHWDVYCOOB-UHFFFAOYSA-N
MW399.41 g/mol
LogP6.83
Rot. Bonds

About 3,18-dioxa-21,24,27-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,25.026,31]hentriaconta-1,4,6,8,10,12,14,16,19,22,24,26(31),27,29-tetradecaene

3,18-dioxa-21,24,27-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,25.026,31]hentriaconta-1,4,6,8,10,12,14,16,19,22,24,26(31),27,29-tetradecaene (PubChem CID 163779955) has the molecular formula C26H13N3O2 and a molecular weight of 399.41 g/mol. Its IUPAC name is 3,18-dioxa-21,24,27-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,25.026,31]hentriaconta-1,4,6,8,10,12,14,16,19,22,24,26(31),27,29-tetradecaene.

Molecular Properties

Compound Name3,18-dioxa-21,24,27-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,25.026,31]hentriaconta-1,4,6,8,10,12,14,16,19,22,24,26(31),27,29-tetradecaene
PubChem CID163779955
Molecular FormulaC26H13N3O2
Molecular Weight399.41 g/mol
Exact Mass399.10
IUPAC Name3,18-dioxa-21,24,27-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,25.026,31]hentriaconta-1,4,6,8,10,12,14,16,19,22,24,26(31),27,29-tetradecaene
SMILESc1ccc2c(c1)oc1c2c2c3ccccc3oc2c2c1c1cccnc1c1nccn12
InChIInChI=1S/C26H13N3O2/c1-3-9-17-14(6-1)19-20-15-7-2-4-10-18(15)31-25(20)23-21(24(19)30-17)16-8-5-11-27-22(16)26-28-12-13-29(23)26/h1-13H
InChIKeyZDBJEHWDVYCOOB-UHFFFAOYSA-N
XLogP6.83
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.41
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,18-dioxa-21,24,27-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,25.026,31]hentriaconta-1,4,6,8,10,12,14,16,19,22,24,26(31),27,29-tetradecaene with MolForge

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Related Compounds

21,31-dioxa-3,6,12-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,22,24,26,28-tetradecaene
CID 163463385
22,31-dioxa-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,18(30),19,21(29),23,25,27-tetradecaene
CID 163493883
20,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),21,23,25,28-tetradecaene;21,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene;26,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dioxa-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene
CID 163779379
3,18-dioxa-21,24,29-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,25.026,31]hentriaconta-1,4,6,8,10,12,14,16,19,22,24,26(31),27,29-tetradecaene;9,18-dioxa-21,24,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,22,24,26(31),27,29-tetradecaene;20,31-dioxa-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.021,26]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19(27),21,23,25,28-tetradecaene;21,31-dioxa-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,22,24,26,28-tetradecaene;22,31-dioxa-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),23,25,27-tetradecaene;26,31-dioxa-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-dioxa-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21,23,25,28-tetradecaene;28,31-dioxa-3,6,10-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,21(29),22,24,26-tetradecaene
CID 163922970
21-phenyl-18-pyridin-2-yl-9-oxa-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635175
19-oxa-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18(26),20,22,24,27-tridecaene
CID 163637513
4-([1]benzofuro[3,2-b]pyridin-4-yl)-[1]benzofuro[3,2-b]pyridine
CID 142281054
9-(1,10-phenanthrolin-2-yl)-18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634533
28,31-diphenyl-7,10,13,28,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21(29),22,24,26-tetradecaene
CID 163822226
18-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,21-dioxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 118634797
17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 138661052
11-oxa-3-azatricyclo[6.2.1.02,7]undeca-1,3,5,7,9-pentaene
CID 70245532

Frequently Asked Questions

What is the IUPAC name of 3,18-dioxa-21,24,27-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,25.026,31]hentriaconta-1,4,6,8,10,12,14,16,19,22,24,26(31),27,29-tetradecaene?
The IUPAC name of 3,18-dioxa-21,24,27-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,25.026,31]hentriaconta-1,4,6,8,10,12,14,16,19,22,24,26(31),27,29-tetradecaene (CID 163779955) is 3,18-dioxa-21,24,27-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,25.026,31]hentriaconta-1,4,6,8,10,12,14,16,19,22,24,26(31),27,29-tetradecaene.
What is the SMILES notation for 3,18-dioxa-21,24,27-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,25.026,31]hentriaconta-1,4,6,8,10,12,14,16,19,22,24,26(31),27,29-tetradecaene?
The canonical SMILES for 3,18-dioxa-21,24,27-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,25.026,31]hentriaconta-1,4,6,8,10,12,14,16,19,22,24,26(31),27,29-tetradecaene is c1ccc2c(c1)oc1c2c2c3ccccc3oc2c2c1c1cccnc1c1nccn12.
What is the InChIKey of 3,18-dioxa-21,24,27-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,25.026,31]hentriaconta-1,4,6,8,10,12,14,16,19,22,24,26(31),27,29-tetradecaene?
The InChIKey is ZDBJEHWDVYCOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13N3O2/c1-3-9-17-14(6-1)19-20-15-7-2-4-10-18(15)31-25(20)23-21(24(19)30-17)16-8-5-11-27-22(16)26-28-12-13-29(23)26/h1-13H.
What are the key properties of 3,18-dioxa-21,24,27-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,25.026,31]hentriaconta-1,4,6,8,10,12,14,16,19,22,24,26(31),27,29-tetradecaene?
3,18-dioxa-21,24,27-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,25.026,31]hentriaconta-1,4,6,8,10,12,14,16,19,22,24,26(31),27,29-tetradecaene has a molecular weight of 399.41 g/mol, XLogP of 6.83, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,18-dioxa-21,24,27-triazaoctacyclo[18.11.0.02,10.04,9.011,19.012,17.021,25.026,31]hentriaconta-1,4,6,8,10,12,14,16,19,22,24,26(31),27,29-tetradecaene is sourced from PubChem (CID 163779955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).