20-(1-benzothiophen-3-yl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-4-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-17-carbonitrile;20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C133H74F3N9S6 — CID 161215459

About 20-(1-benzothiophen-3-yl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-4-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-17-carbonitrile;20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

20-(1-benzothiophen-3-yl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-4-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-17-carbonitrile;20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 161215459) has the molecular formula C133H74F3N9S6 and a molecular weight of 2047.51 g/mol. Its IUPAC name is 20-(1-benzothiophen-3-yl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-4-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-17-carbonitrile;20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 20-(1-benzothiophen-3-yl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-4-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-17-carbonitrile;20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 161215459
• Molecular Formula: C133H74F3N9S6
• Molecular Weight: 2047.51 g/mol
• Exact Mass: 2045.43
• IUPAC Name: 20-(1-benzothiophen-3-yl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-4-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-17-carbonitrile;20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: Cc1ccnc2c(-c3cccc4c3sc3ccccc34)cc3cc4c(cc3c12)sc1ccccc14.FC(F)(F)c1ccc(-n2c3ccccc3c3cc(-c4cc5cc6c(cc5c5nccnc45)sc4ccccc46)ccc32)cc1.N#Cc1cnc2c(n1)c(-c1cccc3c1c1ccccc1n3-c1ccccc1)cc1cc3c(cc12)sc1ccccc13.c1ccc2c(-c3cc4cc5c(cc4c4ncccc34)sc3ccccc35)csc2c1
• InChI: InChI=1S/C37H20F3N3S.C37H20N4S.C32H19NS2.C27H15NS2/c38-37(39,40)23-10-12-24(13-11-23)43-31-7-3-1-5-25(31)29-17-21(9-14-32(29)43)27-18-22-19-30-26-6-2-4-8-33(26)44-34(30)20-28(22)36-35(27)41-15-16-42-36;38-20-23-21-39-36-28-19-34-29(25-11-5-7-16-33(25)42-34)17-22(28)18-30(37(36)40-23)26-13-8-15-32-35(26)27-12-4-6-14-31(27)41(32)24-9-2-1-3-10-24;1-18-13-14-33-31-26(23-10-6-9-22-20-7-2-5-12-28(20)35-32(22)23)16-19-15-25-21-8-3-4-11-27(21)34-29(25)17-24(19)30(18)31;1-3-9-24-18(7-1)23(15-29-24)21-12-16-13-22-17-6-2-4-10-25(17)30-26(22)14-20(16)27-19(21)8-5-11-28-27/h1-20H;1-19,21H;2-17H,1H3;1-15H
• InChIKey: UWUKPZANLNRLKZ-UHFFFAOYSA-N
• XLogP: 39.46
• TPSA: 110.99 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2047.51
LogP ≤ 5	39.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-(1-benzothiophen-3-yl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-4-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-17-carbonitrile;20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 20-(1-benzothiophen-3-yl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-4-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-17-carbonitrile;20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 161215459) is 20-(1-benzothiophen-3-yl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-4-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-17-carbonitrile;20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 20-(1-benzothiophen-3-yl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-4-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-17-carbonitrile;20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 20-(1-benzothiophen-3-yl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-4-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-17-carbonitrile;20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is Cc1ccnc2c(-c3cccc4c3sc3ccccc34)cc3cc4c(cc3c12)sc1ccccc14.FC(F)(F)c1ccc(-n2c3ccccc3c3cc(-c4cc5cc6c(cc5c5nccnc45)sc4ccccc46)ccc32)cc1.N#Cc1cnc2c(n1)c(-c1cccc3c1c1ccccc1n3-c1ccccc1)cc1cc3c(cc12)sc1ccccc13.c1ccc2c(-c3cc4cc5c(cc4c4ncccc34)sc3ccccc35)csc2c1.

What is the InChIKey of 20-(1-benzothiophen-3-yl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-4-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-17-carbonitrile;20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is UWUKPZANLNRLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20F3N3S.C37H20N4S.C32H19NS2.C27H15NS2/c38-37(39,40)23-10-12-24(13-11-23)43-31-7-3-1-5-25(31)29-17-21(9-14-32(29)43)27-18-22-19-30-26-6-2-4-8-33(26)44-34(30)20-28(22)36-35(27)41-15-16-42-36;38-20-23-21-39-36-28-19-34-29(25-11-5-7-16-33(25)42-34)17-22(28)18-30(37(36)40-23)26-13-8-15-32-35(26)27-12-4-6-14-31(27)41(32)24-9-2-1-3-10-24;1-18-13-14-33-31-26(23-10-6-9-22-20-7-2-5-12-28(20)35-32(22)23)16-19-15-25-21-8-3-4-11-27(21)34-29(25)17-24(19)30(18)31;1-3-9-24-18(7-1)23(15-29-24)21-12-16-13-22-17-6-2-4-10-25(17)30-26(22)14-20(16)27-19(21)8-5-11-28-27/h1-20H;1-19,21H;2-17H,1H3;1-15H.

What are the key properties of 20-(1-benzothiophen-3-yl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-4-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-17-carbonitrile;20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

20-(1-benzothiophen-3-yl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-4-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-17-carbonitrile;20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 2047.51 g/mol, XLogP of 39.46, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(1-benzothiophen-3-yl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;20-(9-phenylcarbazol-4-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-17-carbonitrile;20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 161215459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).