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

C27H16N4 — CID 158435596

IUPAC2,7,10,16-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
SMILESc1ccc2c(c1)Cc1cc3c(cc1-2)Cc1c-3nc2c3cccnc3c3ncccc3n12
InChIInChI=1S/C27H16N4/c1-2-6-18-15(5-1)11-16-13-21-17(12-20(16)18)14-23-24(21)30-27-19-7-3-9-28-25(19)26-22(31(23)27)8-4-10-29-26/h1-10,12-13H,11,14H2
InChIKeyQDKRPSCEOLPGDY-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.57
Rot. Bonds

About 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

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 (PubChem CID 158435596) has the molecular formula C27H16N4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,7,10,16-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
PubChem CID158435596
Molecular FormulaC27H16N4
Molecular Weight396.45 g/mol
Exact Mass396.14
IUPAC Name2,7,10,16-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
SMILESc1ccc2c(c1)Cc1cc3c(cc1-2)Cc1c-3nc2c3cccnc3c3ncccc3n12
InChIInChI=1S/C27H16N4/c1-2-6-18-15(5-1)11-16-13-21-17(12-20(16)18)14-23-24(21)30-27-19-7-3-9-28-25(19)26-22(31(23)27)8-4-10-29-26/h1-10,12-13H,11,14H2
InChIKeyQDKRPSCEOLPGDY-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 2,7,10,16-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 with MolForge

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Related Compounds

21,26,29,35-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene
CID 162001974
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
21,24,30,35-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),3,5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene
CID 158122444
21,26,29,35-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 159598176
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
1,15,18,24-tetrazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17(22),18,20,23(28),24,26-tridecaene
CID 159416288
21,24,33,35-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene
CID 158913848
22,27,29,31-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),3,5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 160625586
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
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
22,27,31,34-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
CID 157424603
22,27,29,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),6,8,10,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,34-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5,7,9,11,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,34-tetrazanonacyclo[18.15.0.02,17.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21,23(28),24,26,30(35),31,33-hexadecaene;22,27,29,34-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;22,27,29,34-tetrazanonacyclo[18.15.0.02,17.04,16.07,15.09,14.021,29.023,28.030,35]pentatriaconta-1(20),2(17),4(16),5,7(15),9,11,13,18,21,23(28),24,26,30(35),31,33-hexadecaene
CID 158211209

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)Cc1cc3c(cc1-2)Cc1c-3nc2c3cccnc3c3ncccc3n12.
What is the InChIKey of 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?
The InChIKey is QDKRPSCEOLPGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N4/c1-2-6-18-15(5-1)11-16-13-21-17(12-20(16)18)14-23-24(21)30-27-19-7-3-9-28-25(19)26-22(31(23)27)8-4-10-29-26/h1-10,12-13H,11,14H2.
What are the key properties of 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?
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 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 2,7,10,16-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 is sourced from PubChem (CID 158435596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).