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

C27H16N4 — CID 157170962

IUPAC2,6,12,16-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
SMILESc1ccc2c(c1)Cc1c-2ccc2c1Cc1c-2nc2c3cnccc3c3cnccc3n12
InChIInChI=1S/C27H16N4/c1-2-4-16-15(3-1)11-20-17(16)5-6-19-21(20)12-25-26(19)30-27-23-14-28-9-7-18(23)22-13-29-10-8-24(22)31(25)27/h1-10,13-14H,11-12H2
InChIKeyJGKKCVFJANCRLC-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.57
Rot. Bonds

About 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

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 (PubChem CID 157170962) has the molecular formula C27H16N4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,6,12,16-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
PubChem CID157170962
Molecular FormulaC27H16N4
Molecular Weight396.45 g/mol
Exact Mass396.14
IUPAC Name2,6,12,16-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
SMILESc1ccc2c(c1)Cc1c-2ccc2c1Cc1c-2nc2c3cnccc3c3cnccc3n12
InChIInChI=1S/C27H16N4/c1-2-4-16-15(3-1)11-20-17(16)5-6-19-21(20)12-25-26(19)30-27-23-14-28-9-7-18(23)22-13-29-10-8-24(22)31(25)27/h1-10,13-14H,11-12H2
InChIKeyJGKKCVFJANCRLC-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 2,6,12,16-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 with MolForge

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Related Compounds

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
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
21,26,31,35-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene
CID 158519125
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
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
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
21,25,30,35-tetrazanonacyclo[18.15.0.02,17.04,16.07,15.09,14.021,34.022,27.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,22(27),23,25,28(33),29,31,34-hexadecaene
CID 158026007
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
22,26,29,32-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 157049714
22,27,29,33-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;22,27,29,33-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,33-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,33-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,8,10,12,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,33-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,33-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 159318269
21,24,33,35-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene;21,25,33,35-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene;21,26,33,35-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene;21,27,33,35-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene
CID 159333909
24,27,32,34-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
CID 158420191

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)Cc1c-2ccc2c1Cc1c-2nc2c3cnccc3c3cnccc3n12.
What is the InChIKey of 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?
The InChIKey is JGKKCVFJANCRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N4/c1-2-4-16-15(3-1)11-20-17(16)5-6-19-21(20)12-25-26(19)30-27-23-14-28-9-7-18(23)22-13-29-10-8-24(22)31(25)27/h1-10,13-14H,11-12H2.
What are the key properties of 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?
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 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 2,6,12,16-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 is sourced from PubChem (CID 157170962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).