4,7,11-triazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,19,21(29),22,24,26,30-tetradecaene

C28H17N3 — CID 158724438

IUPAC4,7,11-triazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,19,21(29),22,24,26,30-tetradecaene
SMILESc1ccc2c(c1)Cc1cc3c(cc1-2)Cc1ccc2c4cnccc4n4ccnc4c2c1-3
InChIInChI=1S/C28H17N3/c1-2-4-20-16(3-1)11-18-14-23-19(13-22(18)20)12-17-5-6-21-24-15-29-8-7-25(24)31-10-9-30-28(31)27(21)26(17)23/h1-10,13-15H,11-12H2
InChIKeyYTYIXZLGIGJZAC-UHFFFAOYSA-N
MW395.47 g/mol
LogP6.18
Rot. Bonds

About 4,7,11-triazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,19,21(29),22,24,26,30-tetradecaene

4,7,11-triazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,19,21(29),22,24,26,30-tetradecaene (PubChem CID 158724438) has the molecular formula C28H17N3 and a molecular weight of 395.47 g/mol. Its IUPAC name is 4,7,11-triazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,19,21(29),22,24,26,30-tetradecaene.

Molecular Properties

Compound Name4,7,11-triazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,19,21(29),22,24,26,30-tetradecaene
PubChem CID158724438
Molecular FormulaC28H17N3
Molecular Weight395.47 g/mol
Exact Mass395.14
IUPAC Name4,7,11-triazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,19,21(29),22,24,26,30-tetradecaene
SMILESc1ccc2c(c1)Cc1cc3c(cc1-2)Cc1ccc2c4cnccc4n4ccnc4c2c1-3
InChIInChI=1S/C28H17N3/c1-2-4-20-16(3-1)11-18-14-23-19(13-22(18)20)12-17-5-6-21-24-15-29-8-7-25(24)31-10-9-30-28(31)27(21)26(17)23/h1-10,13-15H,11-12H2
InChIKeyYTYIXZLGIGJZAC-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 4,7,11-triazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,19,21(29),22,24,26,30-tetradecaene with MolForge

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Related Compounds

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
23,27,31,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21(26),22,24,28(33),29,31,34-hexadecaene
CID 159595543
22,25,29-triazaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.021,25.026,31]hentriaconta-1,3,5,7,10,12,14,16,19,21,23,26(31),27,29-tetradecaene
CID 158143901
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
9,12-diazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3,5,7,10,12,15,18(30),19,22,24,26,28-tetradecaene
CID 159907403
24,27,34-triazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3,5(13),7,9,11,14,18,21(26),22,24,28,30,32,34-hexadecaene
CID 157471106
7-azaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8,10,12,15,19,21(29),22,24,26,30-tetradecaene
CID 157186918
23,27,29,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3,5(13),7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,29,34-tetrazanonacyclo[18.15.0.02,17.03,15.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6(14),7,9,11,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,29,34-tetrazanonacyclo[18.15.0.02,17.03,15.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6(14),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene;23,27,29,34-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;23,27,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene
CID 162085480
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
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
22,25,29,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 158205601
25,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;25,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;25,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene;25,27,30,34-tetrazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene
CID 158615620

Frequently Asked Questions

What is the IUPAC name of 4,7,11-triazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,19,21(29),22,24,26,30-tetradecaene?
The IUPAC name of 4,7,11-triazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,19,21(29),22,24,26,30-tetradecaene (CID 158724438) is 4,7,11-triazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,19,21(29),22,24,26,30-tetradecaene.
What is the SMILES notation for 4,7,11-triazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,19,21(29),22,24,26,30-tetradecaene?
The canonical SMILES for 4,7,11-triazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,19,21(29),22,24,26,30-tetradecaene is c1ccc2c(c1)Cc1cc3c(cc1-2)Cc1ccc2c4cnccc4n4ccnc4c2c1-3.
What is the InChIKey of 4,7,11-triazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,19,21(29),22,24,26,30-tetradecaene?
The InChIKey is YTYIXZLGIGJZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3/c1-2-4-20-16(3-1)11-18-14-23-19(13-22(18)20)12-17-5-6-21-24-15-29-8-7-25(24)31-10-9-30-28(31)27(21)26(17)23/h1-10,13-15H,11-12H2.
What are the key properties of 4,7,11-triazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,19,21(29),22,24,26,30-tetradecaene?
4,7,11-triazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,19,21(29),22,24,26,30-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 4,7,11-triazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,19,21(29),22,24,26,30-tetradecaene is sourced from PubChem (CID 158724438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).