9-dibenzothiophen-2-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;18-phenyl-9-(9,9'-spirobi[fluorene]-2-yl)-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene

C180H103N15S6 — CID 157361179

About 9-dibenzothiophen-2-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;18-phenyl-9-(9,9'-spirobi[fluorene]-2-yl)-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene

9-dibenzothiophen-2-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;18-phenyl-9-(9,9'-spirobi[fluorene]-2-yl)-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene (PubChem CID 157361179) has the molecular formula C180H103N15S6 and a molecular weight of 2668.31 g/mol. Its IUPAC name is 9-dibenzothiophen-2-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;18-phenyl-9-(9,9'-spirobi[fluorene]-2-yl)-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 9-dibenzothiophen-2-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;18-phenyl-9-(9,9'-spirobi[fluorene]-2-yl)-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
• PubChem CID: 157361179
• Molecular Formula: C180H103N15S6
• Molecular Weight: 2668.31 g/mol
• Exact Mass: 2665.68
• IUPAC Name: 9-dibenzothiophen-2-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;18-phenyl-9-(9,9'-spirobi[fluorene]-2-yl)-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6cccnc6sc5c5c(c6ccccc6n5-c5ccccc5)c43)n2)cc1.c1ccc(-n2c3ccccc3c3c2c2sc4ncccc4c2c2c4ccccc4n(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c23)cc1.c1ccc(-n2c3ccccc3c3c2c2sc4ncccc4c2c2c4ccccc4n(-c4ccc5sc6ccccc6c5c4)c23)cc1.c1ccc(-n2c3ccccc3c3c2c2sc4ncccc4c2c2c4ccccc4n(-c4cccc5c4sc4ccccc45)c23)cc1
• InChI: InChI=1S/C54H31N3S.C44H26N6S.2C41H23N3S2/c1-2-15-32(16-3-1)56-46-27-13-8-21-39(46)49-50-47(48-40-22-14-30-55-53(40)58-52(48)51(49)56)38-20-7-12-26-45(38)57(50)33-28-29-37-36-19-6-11-25-43(36)54(44(37)31-33)41-23-9-4-17-34(41)35-18-5-10-24-42(35)54;1-4-15-27(16-5-1)41-46-42(28-17-6-2-7-18-28)48-44(47-41)50-34-25-13-10-21-30(34)35-36-32-23-14-26-45-43(32)51-40(36)39-37(38(35)50)31-22-11-12-24-33(31)49(39)29-19-8-3-9-20-29;1-2-12-24(13-3-1)43-30-19-7-5-16-28(30)36-37-34(35-29-18-11-23-42-41(29)46-40(35)38(36)43)27-15-4-8-20-31(27)44(37)32-21-10-17-26-25-14-6-9-22-33(25)45-39(26)32;1-2-11-24(12-3-1)43-32-18-8-5-15-28(32)37-38-35(36-29-16-10-22-42-41(29)46-40(36)39(37)43)27-14-4-7-17-31(27)44(38)25-20-21-34-30(23-25)26-13-6-9-19-33(26)45-34/h1-31H;1-26H;2*1-23H
• InChIKey: BIQSKLKGRMKRPY-UHFFFAOYSA-N
• XLogP: 49.17
• TPSA: 129.67 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2668.31
LogP ≤ 5	49.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-2-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;18-phenyl-9-(9,9'-spirobi[fluorene]-2-yl)-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene?

The IUPAC name of 9-dibenzothiophen-2-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;18-phenyl-9-(9,9'-spirobi[fluorene]-2-yl)-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene (CID 157361179) is 9-dibenzothiophen-2-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;18-phenyl-9-(9,9'-spirobi[fluorene]-2-yl)-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene.

What is the SMILES notation for 9-dibenzothiophen-2-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;18-phenyl-9-(9,9'-spirobi[fluorene]-2-yl)-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene?

The canonical SMILES for 9-dibenzothiophen-2-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;18-phenyl-9-(9,9'-spirobi[fluorene]-2-yl)-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6cccnc6sc5c5c(c6ccccc6n5-c5ccccc5)c43)n2)cc1.c1ccc(-n2c3ccccc3c3c2c2sc4ncccc4c2c2c4ccccc4n(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c23)cc1.c1ccc(-n2c3ccccc3c3c2c2sc4ncccc4c2c2c4ccccc4n(-c4ccc5sc6ccccc6c5c4)c23)cc1.c1ccc(-n2c3ccccc3c3c2c2sc4ncccc4c2c2c4ccccc4n(-c4cccc5c4sc4ccccc45)c23)cc1.

What is the InChIKey of 9-dibenzothiophen-2-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;18-phenyl-9-(9,9'-spirobi[fluorene]-2-yl)-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene?

The InChIKey is BIQSKLKGRMKRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N3S.C44H26N6S.2C41H23N3S2/c1-2-15-32(16-3-1)56-46-27-13-8-21-39(46)49-50-47(48-40-22-14-30-55-53(40)58-52(48)51(49)56)38-20-7-12-26-45(38)57(50)33-28-29-37-36-19-6-11-25-43(36)54(44(37)31-33)41-23-9-4-17-34(41)35-18-5-10-24-42(35)54;1-4-15-27(16-5-1)41-46-42(28-17-6-2-7-18-28)48-44(47-41)50-34-25-13-10-21-30(34)35-36-32-23-14-26-45-43(32)51-40(36)39-37(38(35)50)31-22-11-12-24-33(31)49(39)29-19-8-3-9-20-29;1-2-12-24(13-3-1)43-30-19-7-5-16-28(30)36-37-34(35-29-18-11-23-42-41(29)46-40(35)38(36)43)27-15-4-8-20-31(27)44(37)32-21-10-17-26-25-14-6-9-22-33(25)45-39(26)32;1-2-11-24(12-3-1)43-32-18-8-5-15-28(32)37-38-35(36-29-16-10-22-42-41(29)46-40(36)39(37)43)27-14-4-7-17-31(27)44(38)25-20-21-34-30(23-25)26-13-6-9-19-33(26)45-34/h1-31H;1-26H;2*1-23H.

What are the key properties of 9-dibenzothiophen-2-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;18-phenyl-9-(9,9'-spirobi[fluorene]-2-yl)-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene?

9-dibenzothiophen-2-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;18-phenyl-9-(9,9'-spirobi[fluorene]-2-yl)-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene has a molecular weight of 2668.31 g/mol, XLogP of 49.17, 10 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 9-dibenzothiophen-2-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene;18-phenyl-9-(9,9'-spirobi[fluorene]-2-yl)-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene is sourced from PubChem (CID 157361179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).