2,6,10,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.019,27.021,26]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19(27),21,23,25,28-tetradecaene

C27H16N4 — CID 158391331

IUPAC2,6,10,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.019,27.021,26]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19(27),21,23,25,28-tetradecaene
SMILESc1ccc2c(c1)Cc1c-2ccc2c1-c1nc3c4cccnc4c4cnccc4n3c1C2
InChIInChI=1S/C27H16N4/c1-2-5-17-15(4-1)12-20-18(17)8-7-16-13-23-26(24(16)20)30-27-19-6-3-10-29-25(19)21-14-28-11-9-22(21)31(23)27/h1-11,14H,12-13H2
InChIKeyQPZNRWMBTDUAEK-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.57
Rot. Bonds

About 2,6,10,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.019,27.021,26]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19(27),21,23,25,28-tetradecaene

2,6,10,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.019,27.021,26]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19(27),21,23,25,28-tetradecaene (PubChem CID 158391331) has the molecular formula C27H16N4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2,6,10,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.019,27.021,26]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19(27),21,23,25,28-tetradecaene.

Molecular Properties

Compound Name2,6,10,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.019,27.021,26]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19(27),21,23,25,28-tetradecaene
PubChem CID158391331
Molecular FormulaC27H16N4
Molecular Weight396.45 g/mol
Exact Mass396.14
IUPAC Name2,6,10,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.019,27.021,26]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19(27),21,23,25,28-tetradecaene
SMILESc1ccc2c(c1)Cc1c-2ccc2c1-c1nc3c4cccnc4c4cnccc4n3c1C2
InChIInChI=1S/C27H16N4/c1-2-5-17-15(4-1)12-20-18(17)8-7-16-13-23-26(24(16)20)30-27-19-6-3-10-29-25(19)21-14-28-11-9-22(21)31(23)27/h1-11,14H,12-13H2
InChIKeyQPZNRWMBTDUAEK-UHFFFAOYSA-N
XLogP5.57
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,6,10,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.019,27.021,26]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19(27),21,23,25,28-tetradecaene with MolForge

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Related Compounds

2,6,12,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.021,29.022,27]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19,21(29),22,24,26-tetradecaene
CID 157170962
3,9,14,24-tetrazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2(7),3,5,8(13),9,11,15(23),17,19,21-undecaene;3,10,14,24-tetrazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2(7),3,5,8(13),9,11,15(23),17,19,21-undecaene;4,9,14,24-tetrazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2(7),3,5,8(13),9,11,15(23),17,19,21-undecaene;4,10,14,24-tetrazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2(7),3,5,8(13),9,11,15(23),17,19,21-undecaene;5,9,14,24-tetrazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2(7),3,5,8(13),9,11,15(23),17,19,21-undecaene;5,10,14,24-tetrazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2(7),3,5,8(13),9,11,15(23),17,19,21-undecaene;6,9,14,24-tetrazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2(7),3,5,8(13),9,11,15(23),17,19,21-undecaene;6,10,14,24-tetrazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2(7),3,5,8(13),9,11,15(23),17,19,21-undecaene
CID 159067890
2,5,12,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.021,29.022,27]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19,21(29),22,24,26-tetradecaene
CID 161029018
21,26,29,35-tetrazanonacyclo[18.15.0.02,17.03,15.04,12.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),3(15),4(12),6,8,10,13,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,26,30,35-tetrazanonacyclo[18.15.0.02,17.03,15.04,12.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),3(15),4(12),6,8,10,13,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,26,31,35-tetrazanonacyclo[18.15.0.02,17.03,15.04,12.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),3(15),4(12),6,8,10,13,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,26,32,35-tetrazanonacyclo[18.15.0.02,17.03,15.04,12.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2(17),3(15),4(12),6,8,10,13,18,22(27),23,25,28(33),29,31,34-hexadecaene
CID 159635547
2,5,13,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.022,30.023,28]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20,22(30),23,25,27-tetradecaene
CID 157141581
1,15,18,25-tetrazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;1,15,18,26-tetrazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;1,15,19,25-tetrazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;1,15,19,26-tetrazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;1,15,20,25-tetrazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;1,15,20,26-tetrazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene;1,15,21,26-tetrazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17(22),18,20,23(28),24,26-tridecaene
CID 158757606
21,24,29,35-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,24,30,35-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,24,31,35-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,24,32,35-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,25,29,35-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,25,30,35-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,25,31,35-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,25,32,35-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene
CID 158393653
2,7,10,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.020,28.022,27]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19,22,24,26,28-tetradecaene
CID 158435596
2,6,10,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.020,28.021,26]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20(28),21,23,25,29-tetradecaene;2,6,11,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.020,28.021,26]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20(28),21,23,25,29-tetradecaene;2,7,10,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.020,28.021,26]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20(28),21,23,25,29-tetradecaene;2,7,11,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.020,28.021,26]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20(28),21,23,25,29-tetradecaene;2,7,12,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.020,28.021,26]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20(28),21,23,25,29-tetradecaene;2,7,13,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.020,28.021,26]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,19(31),20(28),21,23,25,29-tetradecaene
CID 159261880
21,26,29,35-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,26,30,35-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,26,31,35-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene;21,26,32,35-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene
CID 159121838
23,27,32,34-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene
CID 157394042
22,26,29,34-tetrazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 157220376

Frequently Asked Questions

What is the IUPAC name of 2,6,10,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.019,27.021,26]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19(27),21,23,25,28-tetradecaene?
The IUPAC name of 2,6,10,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.019,27.021,26]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19(27),21,23,25,28-tetradecaene (CID 158391331) is 2,6,10,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.019,27.021,26]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19(27),21,23,25,28-tetradecaene.
What is the SMILES notation for 2,6,10,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.019,27.021,26]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19(27),21,23,25,28-tetradecaene?
The canonical SMILES for 2,6,10,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.019,27.021,26]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19(27),21,23,25,28-tetradecaene is c1ccc2c(c1)Cc1c-2ccc2c1-c1nc3c4cccnc4c4cnccc4n3c1C2.
What is the InChIKey of 2,6,10,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.019,27.021,26]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19(27),21,23,25,28-tetradecaene?
The InChIKey is QPZNRWMBTDUAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N4/c1-2-5-17-15(4-1)12-20-18(17)8-7-16-13-23-26(24(16)20)30-27-19-6-3-10-29-25(19)21-14-28-11-9-22(21)31(23)27/h1-11,14H,12-13H2.
What are the key properties of 2,6,10,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.019,27.021,26]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19(27),21,23,25,28-tetradecaene?
2,6,10,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.019,27.021,26]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19(27),21,23,25,28-tetradecaene has a molecular weight of 396.45 g/mol, XLogP of 5.57, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,10,16-tetrazaoctacyclo[15.14.0.02,15.03,8.09,14.018,30.019,27.021,26]hentriaconta-1(17),3(8),4,6,9(14),10,12,15,18(30),19(27),21,23,25,28-tetradecaene is sourced from PubChem (CID 158391331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).