3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene

C154H86N10S7 — CID 162131904

About 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene

3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene (PubChem CID 162131904) has the molecular formula C154H86N10S7 and a molecular weight of 2300.92 g/mol. Its IUPAC name is 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene
• PubChem CID: 162131904
• Molecular Formula: C154H86N10S7
• Molecular Weight: 2300.92 g/mol
• Exact Mass: 2298.51
• IUPAC Name: 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene
• SMILES: CC1(C)c2ccccc2-c2c(-c3ccc4c(c3)c3c5ccccc5n(-c5nc6c(nc5-c5ccc(C#N)cc5)sc5ccccc56)c3c3sc5cc6ccccc6cc5c43)cccc21.c1ccc(-c2cccc(-c3nc4sc5ccccc5c4nc3-n3c4ccccc4c4c5ccccc5c5c6cc7ccccc7cc6sc5c43)c2)cc1.c1ccc2cc3c(cc2c1)sc1c3c2ccccc2c2c3ccccc3n(-c3nc4c(nc3-c3cccc5c3sc3ccccc35)sc3ccccc34)c12
• InChI: InChI=1S/C58H34N4S2.C48H25N3S3.C48H27N3S2/c1-58(2)44-18-8-5-14-39(44)49-37(17-11-19-45(49)58)36-26-27-38-42(29-36)50-40-15-6-9-20-46(40)62(54(50)55-51(38)43-28-34-12-3-4-13-35(34)30-48(43)63-55)56-52(33-24-22-32(31-59)23-25-33)61-57-53(60-56)41-16-7-10-21-47(41)64-57;1-2-13-27-25-39-35(24-26(27)12-1)41-30-16-4-3-15-29(30)40-32-17-5-8-21-36(32)51(44(40)46(41)53-39)47-42(50-48-43(49-47)33-18-7-10-23-38(33)54-48)34-20-11-19-31-28-14-6-9-22-37(28)52-45(31)34;1-2-13-28(14-3-1)29-17-12-18-32(25-29)43-47(49-44-36-22-9-11-24-39(36)53-48(44)50-43)51-38-23-10-8-21-35(38)41-33-19-6-7-20-34(33)42-37-26-30-15-4-5-16-31(30)27-40(37)52-46(42)45(41)51/h3-30H,1-2H3;1-25H;1-27H
• InChIKey: ZITSAPHQHZXCIZ-UHFFFAOYSA-N
• XLogP: 44.73
• TPSA: 115.92 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2300.92
LogP ≤ 5	44.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene?

The IUPAC name of 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene (CID 162131904) is 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene.

What is the SMILES notation for 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene?

The canonical SMILES for 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene is CC1(C)c2ccccc2-c2c(-c3ccc4c(c3)c3c5ccccc5n(-c5nc6c(nc5-c5ccc(C#N)cc5)sc5ccccc56)c3c3sc5cc6ccccc6cc5c43)cccc21.c1ccc(-c2cccc(-c3nc4sc5ccccc5c4nc3-n3c4ccccc4c4c5ccccc5c5c6cc7ccccc7cc6sc5c43)c2)cc1.c1ccc2cc3c(cc2c1)sc1c3c2ccccc2c2c3ccccc3n(-c3nc4c(nc3-c3cccc5c3sc3ccccc35)sc3ccccc34)c12.

What is the InChIKey of 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene?

The InChIKey is ZITSAPHQHZXCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4S2.C48H25N3S3.C48H27N3S2/c1-58(2)44-18-8-5-14-39(44)49-37(17-11-19-45(49)58)36-26-27-38-42(29-36)50-40-15-6-9-20-46(40)62(54(50)55-51(38)43-28-34-12-3-4-13-35(34)30-48(43)63-55)56-52(33-24-22-32(31-59)23-25-33)61-57-53(60-56)41-16-7-10-21-47(41)64-57;1-2-13-27-25-39-35(24-26(27)12-1)41-30-16-4-3-15-29(30)40-32-17-5-8-21-36(32)51(44(40)46(41)53-39)47-42(50-48-43(49-47)33-18-7-10-23-38(33)54-48)34-20-11-19-31-28-14-6-9-22-37(28)52-45(31)34;1-2-13-28(14-3-1)29-17-12-18-32(25-29)43-47(49-44-36-22-9-11-24-39(36)53-48(44)50-43)51-38-23-10-8-21-35(38)41-33-19-6-7-20-34(33)42-37-26-30-15-4-5-16-31(30)27-40(37)52-46(42)45(41)51/h3-30H,1-2H3;1-25H;1-27H.

What are the key properties of 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene?

3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene has a molecular weight of 2300.92 g/mol, XLogP of 44.73, 8 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;4-[2-[13-(9,9-dimethylfluoren-4-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl]-[1]benzothiolo[2,3-b]pyrazin-3-yl]benzonitrile;3-[3-(3-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene is sourced from PubChem (CID 162131904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).