17-phenyl-12-oxa-17,22,29,31-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-12-oxa-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29,34-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),8,10,12,18,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7(15),8,10,12,19,21,23,25,27,30,32,34-hexadecaene

C145H81N15O2S2 — CID 160899204

IUPAC17-phenyl-12-oxa-17,22,29,31-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-12-oxa-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29,34-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),8,10,12,18,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7(15),8,10,12,19,21,23,25,27,30,32,34-hexadecaene
SMILESc1ccc(-n2c3cc4c(cc3c3c5c(ccc32)oc2ccccc25)c2cccnc2n2c3ccccc3nc42)cc1.c1ccc(-n2c3cc4c(cc3c3c5c(ccc32)oc2ccccc25)c2ncccc2n2c3ccccc3nc42)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5c6ccccc6sc5c32)c2ccccc2n2c3ccccc3nc42)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5c6ccccc6sc5c32)c2ncccc2n2c3ccccc3nc42)cc1
InChIInChI=1S/C37H21N3S.2C36H20N4O.C36H20N4S/c1-2-10-22(11-3-1)39-33-21-29-27(23-12-4-7-15-31(23)40-32-16-8-6-14-30(32)38-37(29)40)20-28(33)25-18-19-26-24-13-5-9-17-34(24)41-36(26)35(25)39;1-2-9-21(10-3-1)39-29-16-17-32-34(23-11-4-7-15-31(23)41-32)33(29)26-19-24-22-12-8-18-37-35(22)40-28-14-6-5-13-27(28)38-36(40)25(24)20-30(26)39;1-2-9-21(10-3-1)39-28-16-17-32-34(22-11-4-7-15-31(22)41-32)33(28)25-19-23-24(20-30(25)39)36-38-26-12-5-6-13-27(26)40(36)29-14-8-18-37-35(23)29;1-2-9-21(10-3-1)39-31-20-27-26(33-30(14-8-18-37-33)40-29-13-6-5-12-28(29)38-36(27)40)19-25(31)23-16-17-24-22-11-4-7-15-32(22)41-35(24)34(23)39/h1-21H;3*1-20H
InChIKeySPGUUUZGZQQCDN-UHFFFAOYSA-N
MW2129.48 g/mol
LogP38.28
Rot. Bonds4

About 17-phenyl-12-oxa-17,22,29,31-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-12-oxa-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29,34-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),8,10,12,18,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7(15),8,10,12,19,21,23,25,27,30,32,34-hexadecaene

17-phenyl-12-oxa-17,22,29,31-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-12-oxa-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29,34-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),8,10,12,18,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7(15),8,10,12,19,21,23,25,27,30,32,34-hexadecaene (PubChem CID 160899204) has the molecular formula C145H81N15O2S2 and a molecular weight of 2129.48 g/mol. Its IUPAC name is 17-phenyl-12-oxa-17,22,29,31-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-12-oxa-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29,34-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),8,10,12,18,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7(15),8,10,12,19,21,23,25,27,30,32,34-hexadecaene.

Molecular Properties

Compound Name17-phenyl-12-oxa-17,22,29,31-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-12-oxa-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29,34-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),8,10,12,18,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7(15),8,10,12,19,21,23,25,27,30,32,34-hexadecaene
PubChem CID160899204
Molecular FormulaC145H81N15O2S2
Molecular Weight2129.48 g/mol
Exact Mass2127.61
IUPAC Name17-phenyl-12-oxa-17,22,29,31-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-12-oxa-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29,34-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),8,10,12,18,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7(15),8,10,12,19,21,23,25,27,30,32,34-hexadecaene
SMILESc1ccc(-n2c3cc4c(cc3c3c5c(ccc32)oc2ccccc25)c2cccnc2n2c3ccccc3nc42)cc1.c1ccc(-n2c3cc4c(cc3c3c5c(ccc32)oc2ccccc25)c2ncccc2n2c3ccccc3nc42)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5c6ccccc6sc5c32)c2ccccc2n2c3ccccc3nc42)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5c6ccccc6sc5c32)c2ncccc2n2c3ccccc3nc42)cc1
InChIInChI=1S/C37H21N3S.2C36H20N4O.C36H20N4S/c1-2-10-22(11-3-1)39-33-21-29-27(23-12-4-7-15-31(23)40-32-16-8-6-14-30(32)38-37(29)40)20-28(33)25-18-19-26-24-13-5-9-17-34(24)41-36(26)35(25)39;1-2-9-21(10-3-1)39-29-16-17-32-34(23-11-4-7-15-31(23)41-32)33(29)26-19-24-22-12-8-18-37-35(22)40-28-14-6-5-13-27(28)38-36(40)25(24)20-30(26)39;1-2-9-21(10-3-1)39-28-16-17-32-34(22-11-4-7-15-31(22)41-32)33(28)25-19-23-24(20-30(25)39)36-38-26-12-5-6-13-27(26)40(36)29-14-8-18-37-35(23)29;1-2-9-21(10-3-1)39-31-20-27-26(33-30(14-8-18-37-33)40-29-13-6-5-12-28(29)38-36(27)40)19-25(31)23-16-17-24-22-11-4-7-15-32(22)41-35(24)34(23)39/h1-21H;3*1-20H
InChIKeySPGUUUZGZQQCDN-UHFFFAOYSA-N
XLogP38.28
TPSA153.87 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds4
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002129.48
LogP ≤ 538.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 17-phenyl-12-oxa-17,22,29,31-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-12-oxa-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29,34-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),8,10,12,18,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7(15),8,10,12,19,21,23,25,27,30,32,34-hexadecaene with MolForge

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Related Compounds

7,17-diphenyl-7,17,22,29,31-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30(35),31,33-hexadecaene
CID 140956283
10-phenyl-27-thia-10,16,23-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,28,30,32,34-hexadecaene;10-phenyl-33-thia-10,16,23-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,27,29,31,34-hexadecaene;14-phenyl-27-thia-2,9,14-triazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12,15,17,19,21,25,28,30,32,34-hexadecaene
CID 159420328
17-phenyl-13-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7,9,11,14,19,21,23,25,27,30,32,34-hexadecaene
CID 140956688
27-phenyl-13-thia-2,9,27-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,28,30,32,34-hexadecaene
CID 140956735
32-phenyl-4-thia-15,22,32-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),26,28,30,34-hexadecaene;32-phenyl-10-thia-15,22,32-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25(33),26,28,30,34-hexadecaene;33-phenyl-4-thia-15,22,33-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27,29,31,34-hexadecaene;33-phenyl-10-thia-15,22,33-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,27,29,31,34-hexadecaene
CID 162012477
31-phenyl-22-thia-5,8,10,31-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9(14),10,12,15,18(30),19,21(29),23,25,27-tetradecaene;31-phenyl-22-thia-5,8,13,31-tetrazaoctacyclo[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;31-phenyl-22-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19,21(29),23,25,27-tetradecaene
CID 157145948
28-phenyl-20-thia-2,9,28-triazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,27(35),29,31,33-hexadecaene
CID 140956783
28-oxa-13-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene
CID 140956592
4-phenyl-27-thia-4,15,22-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene
CID 140956527
10-phenyl-34-thia-10,16,23-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.027,35.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,27(35),28,30,32-hexadecaene;27-phenyl-4-thia-15,22,27-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene;27-phenyl-10-thia-15,22,27-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,28,30,32,34-hexadecaene;32-phenyl-10-thia-15,22,32-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25(33),26,28,30,34-hexadecaene
CID 159293131
26-phenyl-4-thia-15,22,26-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),27,29,31,34-hexadecaene
CID 140956761
7,17-diphenyl-7,17,22,29-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene
CID 140956548

Frequently Asked Questions

What is the IUPAC name of 17-phenyl-12-oxa-17,22,29,31-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-12-oxa-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29,34-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),8,10,12,18,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7(15),8,10,12,19,21,23,25,27,30,32,34-hexadecaene?
The IUPAC name of 17-phenyl-12-oxa-17,22,29,31-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-12-oxa-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29,34-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),8,10,12,18,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7(15),8,10,12,19,21,23,25,27,30,32,34-hexadecaene (CID 160899204) is 17-phenyl-12-oxa-17,22,29,31-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-12-oxa-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29,34-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),8,10,12,18,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7(15),8,10,12,19,21,23,25,27,30,32,34-hexadecaene.
What is the SMILES notation for 17-phenyl-12-oxa-17,22,29,31-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-12-oxa-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29,34-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),8,10,12,18,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7(15),8,10,12,19,21,23,25,27,30,32,34-hexadecaene?
The canonical SMILES for 17-phenyl-12-oxa-17,22,29,31-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-12-oxa-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29,34-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),8,10,12,18,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7(15),8,10,12,19,21,23,25,27,30,32,34-hexadecaene is c1ccc(-n2c3cc4c(cc3c3c5c(ccc32)oc2ccccc25)c2cccnc2n2c3ccccc3nc42)cc1.c1ccc(-n2c3cc4c(cc3c3c5c(ccc32)oc2ccccc25)c2ncccc2n2c3ccccc3nc42)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5c6ccccc6sc5c32)c2ccccc2n2c3ccccc3nc42)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5c6ccccc6sc5c32)c2ncccc2n2c3ccccc3nc42)cc1.
What is the InChIKey of 17-phenyl-12-oxa-17,22,29,31-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-12-oxa-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29,34-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),8,10,12,18,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7(15),8,10,12,19,21,23,25,27,30,32,34-hexadecaene?
The InChIKey is SPGUUUZGZQQCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N3S.2C36H20N4O.C36H20N4S/c1-2-10-22(11-3-1)39-33-21-29-27(23-12-4-7-15-31(23)40-32-16-8-6-14-30(32)38-37(29)40)20-28(33)25-18-19-26-24-13-5-9-17-34(24)41-36(26)35(25)39;1-2-9-21(10-3-1)39-29-16-17-32-34(23-11-4-7-15-31(23)41-32)33(29)26-19-24-22-12-8-18-37-35(22)40-28-14-6-5-13-27(28)38-36(40)25(24)20-30(26)39;1-2-9-21(10-3-1)39-28-16-17-32-34(22-11-4-7-15-31(22)41-32)33(28)25-19-23-24(20-30(25)39)36-38-26-12-5-6-13-27(26)40(36)29-14-8-18-37-35(23)29;1-2-9-21(10-3-1)39-31-20-27-26(33-30(14-8-18-37-33)40-29-13-6-5-12-28(29)38-36(27)40)19-25(31)23-16-17-24-22-11-4-7-15-32(22)41-35(24)34(23)39/h1-21H;3*1-20H.
What are the key properties of 17-phenyl-12-oxa-17,22,29,31-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-12-oxa-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29,34-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),8,10,12,18,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7(15),8,10,12,19,21,23,25,27,30,32,34-hexadecaene?
17-phenyl-12-oxa-17,22,29,31-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-12-oxa-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29,34-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),8,10,12,18,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7(15),8,10,12,19,21,23,25,27,30,32,34-hexadecaene has a molecular weight of 2129.48 g/mol, XLogP of 38.28, 4 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 17-phenyl-12-oxa-17,22,29,31-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-12-oxa-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29,34-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),8,10,12,18,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7(15),8,10,12,19,21,23,25,27,30,32,34-hexadecaene is sourced from PubChem (CID 160899204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).