25-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

C135H82N12S — CID 157201117

About 25-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

25-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (PubChem CID 157201117) has the molecular formula C135H82N12S and a molecular weight of 1904.29 g/mol. Its IUPAC name is 25-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.

Molecular Properties

• Compound Name: 25-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
• PubChem CID: 157201117
• Molecular Formula: C135H82N12S
• Molecular Weight: 1904.29 g/mol
• Exact Mass: 1902.65
• IUPAC Name: 25-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
• SMILES: c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-n3c4ccc5ccccc5c4c4c5ccccc5c5ccccc5c43)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5c6ccccc6ccc5c5c6ccccc6c6ccccc6c54)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5cc6ccccc6cc5c5c6ccccc6c6ccccc6c54)cc3)n2)cc1
• InChI: InChI=1S/C45H26N4S.2C45H28N4/c1-2-13-28(14-3-1)43-46-44(29-23-25-39-36(26-29)33-18-10-11-21-38(33)50-39)48-45(47-43)49-37-24-22-27-12-4-5-15-30(27)40(37)41-34-19-8-6-16-31(34)32-17-7-9-20-35(32)42(41)49;1-3-14-30(15-4-1)43-46-44(31-16-5-2-6-17-31)48-45(47-43)32-23-26-33(27-24-32)49-41-34-18-8-7-13-29(34)25-28-39(41)40-37-21-11-9-19-35(37)36-20-10-12-22-38(36)42(40)49;1-3-13-29(14-4-1)43-46-44(30-15-5-2-6-16-30)48-45(47-43)31-23-25-34(26-24-31)49-40-28-33-18-8-7-17-32(33)27-39(40)41-37-21-11-9-19-35(37)36-20-10-12-22-38(36)42(41)49/h1-26H;2*1-28H
• InChIKey: AQUQXVDCCYAFAQ-UHFFFAOYSA-N
• XLogP: 34.99
• TPSA: 130.80 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1904.29
LogP ≤ 5	34.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?

The IUPAC name of 25-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (CID 157201117) is 25-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.

What is the SMILES notation for 25-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?

The canonical SMILES for 25-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-n3c4ccc5ccccc5c4c4c5ccccc5c5ccccc5c43)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5c6ccccc6ccc5c5c6ccccc6c6ccccc6c54)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5cc6ccccc6cc5c5c6ccccc6c6ccccc6c54)cc3)n2)cc1.

What is the InChIKey of 25-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?

The InChIKey is AQUQXVDCCYAFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4S.2C45H28N4/c1-2-13-28(14-3-1)43-46-44(29-23-25-39-36(26-29)33-18-10-11-21-38(33)50-39)48-45(47-43)49-37-24-22-27-12-4-5-15-30(27)40(37)41-34-19-8-6-16-31(34)32-17-7-9-20-35(32)42(41)49;1-3-14-30(15-4-1)43-46-44(31-16-5-2-6-17-31)48-45(47-43)32-23-26-33(27-24-32)49-41-34-18-8-7-13-29(34)25-28-39(41)40-37-21-11-9-19-35(37)36-20-10-12-22-38(36)42(40)49;1-3-13-29(14-4-1)43-46-44(30-15-5-2-6-16-30)48-45(47-43)31-23-25-34(26-24-31)49-40-28-33-18-8-7-17-32(33)27-39(40)41-37-21-11-9-19-35(37)36-20-10-12-22-38(36)42(41)49/h1-26H;2*1-28H.

What are the key properties of 25-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?

25-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene has a molecular weight of 1904.29 g/mol, XLogP of 34.99, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 25-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is sourced from PubChem (CID 157201117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).