2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-1,3,5-triazine;2-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

C129H77N9O2S — CID 165051429

About 2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-1,3,5-triazine;2-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-1,3,5-triazine;2-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 165051429) has the molecular formula C129H77N9O2S and a molecular weight of 1817.16 g/mol. Its IUPAC name is 2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-1,3,5-triazine;2-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-1,3,5-triazine;2-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 165051429
• Molecular Formula: C129H77N9O2S
• Molecular Weight: 1817.16 g/mol
• Exact Mass: 1815.59
• IUPAC Name: 2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-1,3,5-triazine;2-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6ccc7c(ccc8c9ccccc9oc87)c65)c4)n3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6ccc7c(ccc8oc9ccccc9c87)c65)c4)n3)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(ccc5c6sc7ccccc7c6c6ccccc6c45)c3)n2)cc1
• InChI: InChI=1S/2C45H27N3O.C39H23N3S/c1-3-9-28(10-4-1)29-15-18-32(19-16-29)44-46-43(31-11-5-2-6-12-31)47-45(48-44)34-22-23-35-33(27-34)20-17-30-21-24-37-36(41(30)35)25-26-40-42(37)38-13-7-8-14-39(38)49-40;1-3-9-28(10-4-1)29-15-18-32(19-16-29)44-46-43(31-11-5-2-6-12-31)47-45(48-44)34-22-23-35-33(27-34)20-17-30-21-24-39-37(41(30)35)25-26-38-36-13-7-8-14-40(36)49-42(38)39;1-3-11-24(12-4-1)37-40-38(25-13-5-2-6-14-25)42-39(41-37)27-20-21-28-26(23-27)19-22-32-34(28)29-15-7-8-16-30(29)35-31-17-9-10-18-33(31)43-36(32)35/h2*1-27H;1-23H
• InChIKey: PSLODSKNDYUAEX-UHFFFAOYSA-N
• XLogP: 34.50
• TPSA: 142.29 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1817.16
LogP ≤ 5	34.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-1,3,5-triazine;2-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-1,3,5-triazine;2-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 165051429) is 2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-1,3,5-triazine;2-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-1,3,5-triazine;2-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-1,3,5-triazine;2-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6ccc7c(ccc8c9ccccc9oc87)c65)c4)n3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6ccc7c(ccc8oc9ccccc9c87)c65)c4)n3)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(ccc5c6sc7ccccc7c6c6ccccc6c45)c3)n2)cc1.

What is the InChIKey of 2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-1,3,5-triazine;2-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is PSLODSKNDYUAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C45H27N3O.C39H23N3S/c1-3-9-28(10-4-1)29-15-18-32(19-16-29)44-46-43(31-11-5-2-6-12-31)47-45(48-44)34-22-23-35-33(27-34)20-17-30-21-24-37-36(41(30)35)25-26-40-42(37)38-13-7-8-14-39(38)49-40;1-3-9-28(10-4-1)29-15-18-32(19-16-29)44-46-43(31-11-5-2-6-12-31)47-45(48-44)34-22-23-35-33(27-34)20-17-30-21-24-39-37(41(30)35)25-26-38-36-13-7-8-14-40(36)49-42(38)39;1-3-11-24(12-4-1)37-40-38(25-13-5-2-6-14-25)42-39(41-37)27-20-21-28-26(23-27)19-22-32-34(28)29-15-7-8-16-30(29)35-31-17-9-10-18-33(31)43-36(32)35/h2*1-27H;1-23H.

What are the key properties of 2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-1,3,5-triazine;2-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-1,3,5-triazine;2-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 1817.16 g/mol, XLogP of 34.50, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)-1,3,5-triazine;2-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 165051429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).