17-phenyl-14-thia-17,22,29,31-tetrazanonacyclo[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(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

C109H61N11S3 — CID 157206607

About 17-phenyl-14-thia-17,22,29,31-tetrazanonacyclo[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(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-14-thia-17,22,29,31-tetrazanonacyclo[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(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 157206607) has the molecular formula C109H61N11S3 and a molecular weight of 1620.96 g/mol. Its IUPAC name is 17-phenyl-14-thia-17,22,29,31-tetrazanonacyclo[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(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 Name: 17-phenyl-14-thia-17,22,29,31-tetrazanonacyclo[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(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: 157206607
• Molecular Formula: C109H61N11S3
• Molecular Weight: 1620.96 g/mol
• Exact Mass: 1619.43
• IUPAC Name: 17-phenyl-14-thia-17,22,29,31-tetrazanonacyclo[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(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
• SMILES: c1ccc(-n2c3cc4c(cc3c3ccc5c6ccccc6sc5c32)c2ccccc2n2c3ccccc3nc42)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5c6ccccc6sc5c32)c2cccnc2n2c3ccccc3nc42)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5c6ccccc6sc5c32)c2ncccc2n2c3ccccc3nc42)cc1
• InChI: InChI=1S/C37H21N3S.2C36H20N4S/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)39-31-20-28-26(25-12-8-18-37-35(25)40-30-14-6-5-13-29(30)38-36(28)40)19-27(31)23-16-17-24-22-11-4-7-15-32(22)41-34(24)33(23)39;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;2*1-20H
• InChIKey: ARKUQPVVRYDWEH-UHFFFAOYSA-N
• XLogP: 29.57
• TPSA: 92.47 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1620.96
LogP ≤ 5	29.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-phenyl-14-thia-17,22,29,31-tetrazanonacyclo[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(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-14-thia-17,22,29,31-tetrazanonacyclo[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(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 157206607) is 17-phenyl-14-thia-17,22,29,31-tetrazanonacyclo[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(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-14-thia-17,22,29,31-tetrazanonacyclo[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(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-14-thia-17,22,29,31-tetrazanonacyclo[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(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(cc3c3ccc5c6ccccc6sc5c32)c2ccccc2n2c3ccccc3nc42)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5c6ccccc6sc5c32)c2cccnc2n2c3ccccc3nc42)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5c6ccccc6sc5c32)c2ncccc2n2c3ccccc3nc42)cc1.

What is the InChIKey of 17-phenyl-14-thia-17,22,29,31-tetrazanonacyclo[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(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 ARKUQPVVRYDWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N3S.2C36H20N4S/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)39-31-20-28-26(25-12-8-18-37-35(25)40-30-14-6-5-13-29(30)38-36(28)40)19-27(31)23-16-17-24-22-11-4-7-15-32(22)41-34(24)33(23)39;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;2*1-20H.

What are the key properties of 17-phenyl-14-thia-17,22,29,31-tetrazanonacyclo[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(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-14-thia-17,22,29,31-tetrazanonacyclo[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(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 1620.96 g/mol, XLogP of 29.57, 3 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 17-phenyl-14-thia-17,22,29,31-tetrazanonacyclo[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(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 157206607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).