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

C186H108N24 — CID 159318269

IUPAC22,27,29,33-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
SMILESc1ccc2c(c1)Cc1c-2ccc2c1-c1cc3c4cnccc4n4c5ncccc5nc4c3cc1C2.c1ccc2c(c1)Cc1c-2ccc2c1Cc1cc3c(cc1-2)c1cnccc1n1c2ncccc2nc31.c1ccc2c(c1)Cc1cc3c(cc1-2)-c1cc2c4cnccc4n4c5ncccc5nc4c2cc1C3.c1ccc2c(c1)Cc1cc3c(cc1-2)Cc1cc2c(cc1-3)c1cnccc1n1c3ncccc3nc21.c1ccc2c(c1)Cc1ccc3c(c1-2)-c1cc2c4cnccc4n4c5ncccc5nc4c2cc1C3.c1ccc2c(c1)Cc1ccc3c(c1-2)Cc1cc2c(cc1-3)c1cnccc1n1c3ncccc3nc21
InChIInChI=1S/6C31H18N4/c1-2-5-20-17(4-1)13-24-21(20)8-7-18-12-19-14-25-23(15-22(19)29(18)24)26-16-32-11-9-28(26)35-30(25)34-27-6-3-10-33-31(27)35;1-2-5-19-17(4-1)12-23-20(19)7-8-21-22-15-25-26(14-18(22)13-24(21)23)30-34-28-6-3-10-33-31(28)35(30)29-9-11-32-16-27(25)29;1-2-5-20-17(4-1)12-18-7-8-21-22-15-23-25(14-19(22)13-24(21)29(18)20)30-34-27-6-3-10-33-31(27)35(30)28-9-11-32-16-26(23)28;1-2-5-21-17(4-1)12-18-7-8-19-13-20-14-24-23(15-22(20)29(19)28(18)21)25-16-32-11-9-27(25)35-30(24)34-26-6-3-10-33-31(26)35;1-2-5-21-17(4-1)10-18-13-23-19(12-22(18)21)11-20-14-26-25(15-24(20)23)27-16-32-9-7-29(27)35-30(26)34-28-6-3-8-33-31(28)35;1-2-5-21-17(4-1)10-18-11-19-12-20-13-26-25(15-24(20)23(19)14-22(18)21)27-16-32-9-7-29(27)35-30(26)34-28-6-3-8-33-31(28)35/h4*1-11,14-16H,12-13H2;1-9,12-16H,10-11H2;1-9,11,13-16H,10,12H2
InChIKeyLDKUPRWNNAYUSU-UHFFFAOYSA-N
MW2679.08 g/mol
LogP40.36
Rot. Bonds

About 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

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 (PubChem CID 159318269) has the molecular formula C186H108N24 and a molecular weight of 2679.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name22,27,29,33-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
PubChem CID159318269
Molecular FormulaC186H108N24
Molecular Weight2679.08 g/mol
Exact Mass2676.92
IUPAC Name22,27,29,33-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
SMILESc1ccc2c(c1)Cc1c-2ccc2c1-c1cc3c4cnccc4n4c5ncccc5nc4c3cc1C2.c1ccc2c(c1)Cc1c-2ccc2c1Cc1cc3c(cc1-2)c1cnccc1n1c2ncccc2nc31.c1ccc2c(c1)Cc1cc3c(cc1-2)-c1cc2c4cnccc4n4c5ncccc5nc4c2cc1C3.c1ccc2c(c1)Cc1cc3c(cc1-2)Cc1cc2c(cc1-3)c1cnccc1n1c3ncccc3nc21.c1ccc2c(c1)Cc1ccc3c(c1-2)-c1cc2c4cnccc4n4c5ncccc5nc4c2cc1C3.c1ccc2c(c1)Cc1ccc3c(c1-2)Cc1cc2c(cc1-3)c1cnccc1n1c3ncccc3nc21
InChIInChI=1S/6C31H18N4/c1-2-5-20-17(4-1)13-24-21(20)8-7-18-12-19-14-25-23(15-22(19)29(18)24)26-16-32-11-9-28(26)35-30(25)34-27-6-3-10-33-31(27)35;1-2-5-19-17(4-1)12-23-20(19)7-8-21-22-15-25-26(14-18(22)13-24(21)23)30-34-28-6-3-10-33-31(28)35(30)29-9-11-32-16-27(25)29;1-2-5-20-17(4-1)12-18-7-8-21-22-15-23-25(14-19(22)13-24(21)29(18)20)30-34-27-6-3-10-33-31(27)35(30)28-9-11-32-16-26(23)28;1-2-5-21-17(4-1)12-18-7-8-19-13-20-14-24-23(15-22(20)29(19)28(18)21)25-16-32-11-9-27(25)35-30(24)34-26-6-3-10-33-31(26)35;1-2-5-21-17(4-1)10-18-13-23-19(12-22(18)21)11-20-14-26-25(15-24(20)23)27-16-32-9-7-29(27)35-30(26)34-28-6-3-8-33-31(28)35;1-2-5-21-17(4-1)10-18-11-19-12-20-13-26-25(15-24(20)23(19)14-22(18)21)27-16-32-9-7-29(27)35-30(26)34-28-6-3-8-33-31(28)35/h4*1-11,14-16H,12-13H2;1-9,12-16H,10-11H2;1-9,11,13-16H,10,12H2
InChIKeyLDKUPRWNNAYUSU-UHFFFAOYSA-N
XLogP40.36
TPSA258.48 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds
Heavy Atoms210
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002679.08
LogP ≤ 540.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)Cc1c-2ccc2c1-c1cc3c4cnccc4n4c5ncccc5nc4c3cc1C2.c1ccc2c(c1)Cc1c-2ccc2c1Cc1cc3c(cc1-2)c1cnccc1n1c2ncccc2nc31.c1ccc2c(c1)Cc1cc3c(cc1-2)-c1cc2c4cnccc4n4c5ncccc5nc4c2cc1C3.c1ccc2c(c1)Cc1cc3c(cc1-2)Cc1cc2c(cc1-3)c1cnccc1n1c3ncccc3nc21.c1ccc2c(c1)Cc1ccc3c(c1-2)-c1cc2c4cnccc4n4c5ncccc5nc4c2cc1C3.c1ccc2c(c1)Cc1ccc3c(c1-2)Cc1cc2c(cc1-3)c1cnccc1n1c3ncccc3nc21.
What is the InChIKey of 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?
The InChIKey is LDKUPRWNNAYUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/6C31H18N4/c1-2-5-20-17(4-1)13-24-21(20)8-7-18-12-19-14-25-23(15-22(19)29(18)24)26-16-32-11-9-28(26)35-30(25)34-27-6-3-10-33-31(27)35;1-2-5-19-17(4-1)12-23-20(19)7-8-21-22-15-25-26(14-18(22)13-24(21)23)30-34-28-6-3-10-33-31(28)35(30)29-9-11-32-16-27(25)29;1-2-5-20-17(4-1)12-18-7-8-21-22-15-23-25(14-19(22)13-24(21)29(18)20)30-34-27-6-3-10-33-31(27)35(30)28-9-11-32-16-26(23)28;1-2-5-21-17(4-1)12-18-7-8-19-13-20-14-24-23(15-22(20)29(19)28(18)21)25-16-32-11-9-27(25)35-30(24)34-26-6-3-10-33-31(26)35;1-2-5-21-17(4-1)10-18-13-23-19(12-22(18)21)11-20-14-26-25(15-24(20)23)27-16-32-9-7-29(27)35-30(26)34-28-6-3-8-33-31(28)35;1-2-5-21-17(4-1)10-18-11-19-12-20-13-26-25(15-24(20)23(19)14-22(18)21)27-16-32-9-7-29(27)35-30(26)34-28-6-3-8-33-31(28)35/h4*1-11,14-16H,12-13H2;1-9,12-16H,10-11H2;1-9,11,13-16H,10,12H2.
What are the key properties of 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?
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 has a molecular weight of 2679.08 g/mol, XLogP of 40.36, 0 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159318269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).