5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene

C28H17N3 — CID 157237535

IUPAC5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene
SMILESc1ccc2c(c1)Cc1ccc3c(c1-2)-c1cc2c(cc1C3)c1cccnc1n1ccnc21
InChIInChI=1S/C28H17N3/c1-2-5-20-16(4-1)12-17-7-8-18-13-19-14-23-21-6-3-9-29-27(21)31-11-10-30-28(31)24(23)15-22(19)26(18)25(17)20/h1-11,14-15H,12-13H2
InChIKeyPOJBUEZCBHAASW-UHFFFAOYSA-N
MW395.47 g/mol
LogP6.18
Rot. Bonds

About 5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene

5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene (PubChem CID 157237535) has the molecular formula C28H17N3 and a molecular weight of 395.47 g/mol. Its IUPAC name is 5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene.

Molecular Properties

Compound Name5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene
PubChem CID157237535
Molecular FormulaC28H17N3
Molecular Weight395.47 g/mol
Exact Mass395.14
IUPAC Name5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene
SMILESc1ccc2c(c1)Cc1ccc3c(c1-2)-c1cc2c(cc1C3)c1cccnc1n1ccnc21
InChIInChI=1S/C28H17N3/c1-2-5-20-16(4-1)12-17-7-8-18-13-19-14-23-21-6-3-9-29-27(21)31-11-10-30-28(31)24(23)15-22(19)26(18)25(17)20/h1-11,14-15H,12-13H2
InChIKeyPOJBUEZCBHAASW-UHFFFAOYSA-N
XLogP6.18
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene with MolForge

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Related Compounds

4,7,9-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene;5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.021,26]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19(27),21,23,25,28-tetradecaene;5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.021,26]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21,23,25,28-tetradecaene;5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,22,24,26,28-tetradecaene;5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),22,24,26-tetradecaene;5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene
CID 157252696
25,27,30,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene
CID 158899967
5,8,13-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,23,25,27,29-tetradecaene
CID 157139156
21-phenyl-5,8,10,21-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18,20(28),22,24,26,29-tetradecaene;22-phenyl-5,8,10,22-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene;26-phenyl-5,8,10,26-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19(27),20,22,24,28-tetradecaene;27-phenyl-5,8,10,27-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.021,26]hentriaconta-1,3(15),4,6,9(14),10,12,16,18,20(28),21,23,25,29-tetradecaene;5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.021,26]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19(27),21,23,25,28-tetradecaene;5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),22,24,26-tetradecaene
CID 159910022
4,7,12-triazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.023,28]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,19(31),20,23,25,27,29-tetradecaene;4,9,12-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.020,28.021,26]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,19(31),20(28),21,23,25,29-tetradecaene;4,9,12-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,19(31),20(28),22,24,26,29-tetradecaene;4,9,12-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,19,21(29),22,24,26,30-tetradecaene;4,9,12-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.021,29.023,28]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,19(31),20,23,25,27,29-tetradecaene;5,8,13-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19(27),20,22,24,28-tetradecaene;5,8,13-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.021,26]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21,23,25,28-tetradecaene
CID 161053194
24,27,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene
CID 160766598
21,23,32,35-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,22(27),23,25,28(33),29,31,34-hexadecaene
CID 159552682
22,24,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 158936093
4,7-diazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8,10,12,15,18(30),19(27),20,22,24,28-tetradecaene
CID 161060801
26,31-diphenyl-7,9,12,26,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,18(30),19(27),20,22,24,28-tetradecaene;27,31-diphenyl-7,9,12,27,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,18(30),19,21,23,25,28-tetradecaene;18-phenyl-5,8,10,18-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.020,28.021,26]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20(28),21,23,25,29-tetradecaene;18-phenyl-5,8,10,18-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.021,29.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,22,24,26,29-tetradecaene;18-phenyl-5,8,10,18-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),2,4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene
CID 158831011
5,9,12-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,10,12,15,19,21(29),22,24,26,30-tetradecaene
CID 161373719
3,6,8,16-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene
CID 140948921

Frequently Asked Questions

What is the IUPAC name of 5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene?
The IUPAC name of 5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene (CID 157237535) is 5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene.
What is the SMILES notation for 5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene?
The canonical SMILES for 5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene is c1ccc2c(c1)Cc1ccc3c(c1-2)-c1cc2c(cc1C3)c1cccnc1n1ccnc21.
What is the InChIKey of 5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene?
The InChIKey is POJBUEZCBHAASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3/c1-2-5-20-16(4-1)12-17-7-8-18-13-19-14-23-21-6-3-9-29-27(21)31-11-10-30-28(31)24(23)15-22(19)26(18)25(17)20/h1-11,14-15H,12-13H2.
What are the key properties of 5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene?
5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene has a molecular weight of 395.47 g/mol, XLogP of 6.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,10-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene is sourced from PubChem (CID 157237535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).