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

C148H84N12S4 — CID 159293131

About 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

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 (PubChem CID 159293131) has the molecular formula C148H84N12S4 and a molecular weight of 2158.65 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159293131
• Molecular Formula: C148H84N12S4
• Molecular Weight: 2158.65 g/mol
• Exact Mass: 2156.58
• IUPAC Name: 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
• SMILES: c1ccc(-n2c3ccccc3c3c4c(ccc32)c2c3c(ccc2n2c5ccccc5nc42)sc2ccccc23)cc1.c1ccc(-n2c3ccccc3c3c4c(ccc32)c2nc3ccccc3n2c2ccc3c5ccccc5sc3c42)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)c2nc3ccccc3n2c2ccc3c5ccccc5sc3c42)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)c2nc3ccccc3n2c2ccc3sc5ccccc5c3c42)cc1
• InChI: InChI=1S/4C37H21N3S/c1-2-10-22(11-3-1)39-28-15-7-4-13-25(28)33-30(39)21-19-26-34(33)35-31(40-29-16-8-6-14-27(29)38-37(26)40)20-18-24-23-12-5-9-17-32(23)41-36(24)35;1-2-10-22(11-3-1)39-29-15-7-4-12-23(29)25-20-26-27(21-32(25)39)37-38-28-14-6-8-16-30(28)40(37)31-18-19-34-36(35(26)31)24-13-5-9-17-33(24)41-34;1-2-10-22(11-3-1)39-30-15-7-4-12-23(30)26-20-27-28(21-33(26)39)37-38-29-14-6-8-16-31(29)40(37)32-19-18-25-24-13-5-9-17-34(24)41-36(25)35(27)32;1-2-10-22(11-3-1)39-27-15-7-4-12-23(27)33-29(39)19-18-25-34-30(20-21-32-35(34)24-13-5-9-17-31(24)41-32)40-28-16-8-6-14-26(28)38-37(40)36(25)33/h4*1-21H
• InChIKey: LAJLVVHDJYVQQW-UHFFFAOYSA-N
• XLogP: 41.04
• TPSA: 88.92 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2158.65
LogP ≤ 5	41.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is c1ccc(-n2c3ccccc3c3c4c(ccc32)c2c3c(ccc2n2c5ccccc5nc42)sc2ccccc23)cc1.c1ccc(-n2c3ccccc3c3c4c(ccc32)c2nc3ccccc3n2c2ccc3c5ccccc5sc3c42)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)c2nc3ccccc3n2c2ccc3c5ccccc5sc3c42)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)c2nc3ccccc3n2c2ccc3sc5ccccc5c3c42)cc1.

What is the InChIKey of 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?

The InChIKey is LAJLVVHDJYVQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/4C37H21N3S/c1-2-10-22(11-3-1)39-28-15-7-4-13-25(28)33-30(39)21-19-26-34(33)35-31(40-29-16-8-6-14-27(29)38-37(26)40)20-18-24-23-12-5-9-17-32(23)41-36(24)35;1-2-10-22(11-3-1)39-29-15-7-4-12-23(29)25-20-26-27(21-32(25)39)37-38-28-14-6-8-16-30(28)40(37)31-18-19-34-36(35(26)31)24-13-5-9-17-33(24)41-34;1-2-10-22(11-3-1)39-30-15-7-4-12-23(30)26-20-27-28(21-33(26)39)37-38-29-14-6-8-16-31(29)40(37)32-19-18-25-24-13-5-9-17-34(24)41-36(25)35(27)32;1-2-10-22(11-3-1)39-27-15-7-4-12-23(27)33-29(39)19-18-25-34-30(20-21-32-35(34)24-13-5-9-17-31(24)41-32)40-28-16-8-6-14-26(28)38-37(40)36(25)33/h4*1-21H.

What are the key properties of 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?

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 has a molecular weight of 2158.65 g/mol, XLogP of 41.04, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159293131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).