15-(1-benzothiophen-3-yl)-17-methyl-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-dibenzothiophen-4-yl-10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;N,N-diphenyl-4-(10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)aniline;15-(9-phenylcarbazol-3-yl)-10-oxa-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-phenyl-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C155H90N12O3S4 — CID 157389141

About 15-(1-benzothiophen-3-yl)-17-methyl-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-dibenzothiophen-4-yl-10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;N,N-diphenyl-4-(10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)aniline;15-(9-phenylcarbazol-3-yl)-10-oxa-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-phenyl-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

15-(1-benzothiophen-3-yl)-17-methyl-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-dibenzothiophen-4-yl-10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;N,N-diphenyl-4-(10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)aniline;15-(9-phenylcarbazol-3-yl)-10-oxa-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-phenyl-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 157389141) has the molecular formula C155H90N12O3S4 and a molecular weight of 2296.77 g/mol. Its IUPAC name is 15-(1-benzothiophen-3-yl)-17-methyl-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-dibenzothiophen-4-yl-10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;N,N-diphenyl-4-(10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)aniline;15-(9-phenylcarbazol-3-yl)-10-oxa-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-phenyl-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 15-(1-benzothiophen-3-yl)-17-methyl-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-dibenzothiophen-4-yl-10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;N,N-diphenyl-4-(10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)aniline;15-(9-phenylcarbazol-3-yl)-10-oxa-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-phenyl-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 157389141
• Molecular Formula: C155H90N12O3S4
• Molecular Weight: 2296.77 g/mol
• Exact Mass: 2294.61
• IUPAC Name: 15-(1-benzothiophen-3-yl)-17-methyl-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-dibenzothiophen-4-yl-10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;N,N-diphenyl-4-(10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)aniline;15-(9-phenylcarbazol-3-yl)-10-oxa-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-phenyl-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: Cc1nccc2c1c(-c1csc3ccccc13)cc1cc3oc4ccccc4c3cc12.N#Cc1cnc2c(n1)c(-c1cccc3c1sc1ccccc13)cc1cc3sc4ccccc4c3cc12.c1ccc(-c2cc3cc4oc5ccccc5c4cc3c3nccnc23)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cc5cc6oc7ccccc7c6cc5c5nnccc45)ccc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3cc4cc5sc6ccccc6c5cc4c4nccnc34)cc2)cc1
• InChI: InChI=1S/C36H21N3O.C36H23N3S.C31H15N3S2.C28H17NOS.C24H14N2O/c1-2-8-24(9-3-1)39-32-12-6-4-10-25(32)30-18-22(14-15-33(30)39)28-19-23-20-35-31(26-11-5-7-13-34(26)40-35)21-29(23)36-27(28)16-17-37-38-36;1-3-9-26(10-4-1)39(27-11-5-2-6-12-27)28-17-15-24(16-18-28)30-21-25-22-34-32(29-13-7-8-14-33(29)40-34)23-31(25)36-35(30)37-19-20-38-36;32-15-18-16-33-29-23-14-24-20-7-2-3-10-26(20)35-28(24)13-17(23)12-25(30(29)34-18)22-9-5-8-21-19-6-1-4-11-27(19)36-31(21)22;1-16-28-20(10-11-29-16)21-14-22-18-6-2-4-8-25(18)30-26(22)13-17(21)12-23(28)24-15-31-27-9-5-3-7-19(24)27;1-2-6-15(7-3-1)18-12-16-13-22-20(17-8-4-5-9-21(17)27-22)14-19(16)24-23(18)25-10-11-26-24/h1-21H;1-23H;1-14,16H;2-15H,1H3;1-14H
• InChIKey: BLUDGKAMLYBUEZ-UHFFFAOYSA-N
• XLogP: 43.62
• TPSA: 187.39 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2296.77
LogP ≤ 5	43.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-(1-benzothiophen-3-yl)-17-methyl-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-dibenzothiophen-4-yl-10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;N,N-diphenyl-4-(10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)aniline;15-(9-phenylcarbazol-3-yl)-10-oxa-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-phenyl-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 15-(1-benzothiophen-3-yl)-17-methyl-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-dibenzothiophen-4-yl-10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;N,N-diphenyl-4-(10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)aniline;15-(9-phenylcarbazol-3-yl)-10-oxa-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-phenyl-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 157389141) is 15-(1-benzothiophen-3-yl)-17-methyl-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-dibenzothiophen-4-yl-10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;N,N-diphenyl-4-(10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)aniline;15-(9-phenylcarbazol-3-yl)-10-oxa-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-phenyl-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 15-(1-benzothiophen-3-yl)-17-methyl-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-dibenzothiophen-4-yl-10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;N,N-diphenyl-4-(10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)aniline;15-(9-phenylcarbazol-3-yl)-10-oxa-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-phenyl-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 15-(1-benzothiophen-3-yl)-17-methyl-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-dibenzothiophen-4-yl-10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;N,N-diphenyl-4-(10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)aniline;15-(9-phenylcarbazol-3-yl)-10-oxa-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-phenyl-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is Cc1nccc2c1c(-c1csc3ccccc13)cc1cc3oc4ccccc4c3cc12.N#Cc1cnc2c(n1)c(-c1cccc3c1sc1ccccc13)cc1cc3sc4ccccc4c3cc12.c1ccc(-c2cc3cc4oc5ccccc5c4cc3c3nccnc23)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cc5cc6oc7ccccc7c6cc5c5nnccc45)ccc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3cc4cc5sc6ccccc6c5cc4c4nccnc34)cc2)cc1.

What is the InChIKey of 15-(1-benzothiophen-3-yl)-17-methyl-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-dibenzothiophen-4-yl-10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;N,N-diphenyl-4-(10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)aniline;15-(9-phenylcarbazol-3-yl)-10-oxa-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-phenyl-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is BLUDGKAMLYBUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3O.C36H23N3S.C31H15N3S2.C28H17NOS.C24H14N2O/c1-2-8-24(9-3-1)39-32-12-6-4-10-25(32)30-18-22(14-15-33(30)39)28-19-23-20-35-31(26-11-5-7-13-34(26)40-35)21-29(23)36-27(28)16-17-37-38-36;1-3-9-26(10-4-1)39(27-11-5-2-6-12-27)28-17-15-24(16-18-28)30-21-25-22-34-32(29-13-7-8-14-33(29)40-34)23-31(25)36-35(30)37-19-20-38-36;32-15-18-16-33-29-23-14-24-20-7-2-3-10-26(20)35-28(24)13-17(23)12-25(30(29)34-18)22-9-5-8-21-19-6-1-4-11-27(19)36-31(21)22;1-16-28-20(10-11-29-16)21-14-22-18-6-2-4-8-25(18)30-26(22)13-17(21)12-23(28)24-15-31-27-9-5-3-7-19(24)27;1-2-6-15(7-3-1)18-12-16-13-22-20(17-8-4-5-9-21(17)27-22)14-19(16)24-23(18)25-10-11-26-24/h1-21H;1-23H;1-14,16H;2-15H,1H3;1-14H.

What are the key properties of 15-(1-benzothiophen-3-yl)-17-methyl-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-dibenzothiophen-4-yl-10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;N,N-diphenyl-4-(10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)aniline;15-(9-phenylcarbazol-3-yl)-10-oxa-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-phenyl-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

15-(1-benzothiophen-3-yl)-17-methyl-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-dibenzothiophen-4-yl-10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;N,N-diphenyl-4-(10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)aniline;15-(9-phenylcarbazol-3-yl)-10-oxa-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-phenyl-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 2296.77 g/mol, XLogP of 43.62, 9 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(1-benzothiophen-3-yl)-17-methyl-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-dibenzothiophen-4-yl-10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;N,N-diphenyl-4-(10-thia-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)aniline;15-(9-phenylcarbazol-3-yl)-10-oxa-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;15-phenyl-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 157389141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).