2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C135H81N9OS2 — CID 165055341

About 2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 165055341) has the molecular formula C135H81N9OS2 and a molecular weight of 1909.33 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 165055341
• Molecular Formula: C135H81N9OS2
• Molecular Weight: 1909.33 g/mol
• Exact Mass: 1907.60
• IUPAC Name: 2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6ccc7cc8c(cc7c65)oc5ccccc58)c4)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6ccc7cc8c(cc7c65)sc5ccccc58)c4)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6ccc7cc8sc9ccccc9c8cc7c65)c4)c3)n2)cc1
• InChI: InChI=1S/C45H27N3O.2C45H27N3S/c1-3-10-29(11-4-1)43-46-44(30-12-5-2-6-13-30)48-45(47-43)35-15-9-14-31(25-35)32-22-23-36-33(24-32)20-18-28-19-21-34-26-39-37-16-7-8-17-40(37)49-41(39)27-38(34)42(28)36;1-3-10-29(11-4-1)43-46-44(30-12-5-2-6-13-30)48-45(47-43)35-15-9-14-31(25-35)32-22-23-36-33(24-32)20-18-28-19-21-34-26-41-39(27-38(34)42(28)36)37-16-7-8-17-40(37)49-41;1-3-10-29(11-4-1)43-46-44(30-12-5-2-6-13-30)48-45(47-43)35-15-9-14-31(25-35)32-22-23-36-33(24-32)20-18-28-19-21-34-26-39-37-16-7-8-17-40(37)49-41(39)27-38(34)42(28)36/h3*1-27H
• InChIKey: QHZTXSRSKUXOSU-UHFFFAOYSA-N
• XLogP: 36.63
• TPSA: 129.15 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1909.33
LogP ≤ 5	36.63
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-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 165055341) is 2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6ccc7cc8c(cc7c65)oc5ccccc58)c4)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6ccc7cc8c(cc7c65)sc5ccccc58)c4)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6ccc7cc8sc9ccccc9c8cc7c65)c4)c3)n2)cc1.

What is the InChIKey of 2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is QHZTXSRSKUXOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3O.2C45H27N3S/c1-3-10-29(11-4-1)43-46-44(30-12-5-2-6-13-30)48-45(47-43)35-15-9-14-31(25-35)32-22-23-36-33(24-32)20-18-28-19-21-34-26-39-37-16-7-8-17-40(37)49-41(39)27-38(34)42(28)36;1-3-10-29(11-4-1)43-46-44(30-12-5-2-6-13-30)48-45(47-43)35-15-9-14-31(25-35)32-22-23-36-33(24-32)20-18-28-19-21-34-26-41-39(27-38(34)42(28)36)37-16-7-8-17-40(37)49-41;1-3-10-29(11-4-1)43-46-44(30-12-5-2-6-13-30)48-45(47-43)35-15-9-14-31(25-35)32-22-23-36-33(24-32)20-18-28-19-21-34-26-39-37-16-7-8-17-40(37)49-41(39)27-38(34)42(28)36/h3*1-27H.

What are the key properties of 2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

2,4-diphenyl-6-[3-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 1909.33 g/mol, XLogP of 36.63, 12 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-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-1,3,5-triazine;2-[3-(23-oxahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 165055341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).