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-dibenzofuran-2-yl-20-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;4-(19-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-decaen-15-yl)-N,N-diphenylaniline;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;12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene

C176H106F3N9O6S — CID 157258443

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-dibenzofuran-2-yl-20-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;4-(19-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-decaen-15-yl)-N,N-diphenylaniline;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;12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene

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-dibenzofuran-2-yl-20-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;4-(19-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-decaen-15-yl)-N,N-diphenylaniline;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;12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene (PubChem CID 157258443) has the molecular formula C176H106F3N9O6S and a molecular weight of 2531.90 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-dibenzofuran-2-yl-20-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;4-(19-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-decaen-15-yl)-N,N-diphenylaniline;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;12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene.

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-dibenzofuran-2-yl-20-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;4-(19-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-decaen-15-yl)-N,N-diphenylaniline;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;12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene
• PubChem CID: 157258443
• Molecular Formula: C176H106F3N9O6S
• Molecular Weight: 2531.90 g/mol
• Exact Mass: 2529.79
• 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-dibenzofuran-2-yl-20-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;4-(19-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-decaen-15-yl)-N,N-diphenylaniline;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;12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene
• SMILES: Cc1cc2c(cn1)c(-c1ccc(N(c3ccccc3)c3ccccc3)cc1)cc1cc3oc4ccccc4c3cc12.Cc1cncc2c(-c3ccc4oc5ccccc5c4c3)cc3cc4oc5ccccc5c4cc3c12.Cc1nccc2c1c(-c1csc3ccccc13)cc1cc3oc4ccccc4c3cc12.FC(F)(F)c1ccc(-n2c3ccccc3c3cc(-c4cc5cc6oc7ccccc7c6cc5c5cc6ccccc6nc45)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cc5cc6oc7ccccc7c6cc5c5nnccc45)ccc32)cc1
• InChI: InChI=1S/C42H23F3N2O.C38H26N2O.C36H21N3O.C32H19NO2.C28H17NOS/c43-42(44,45)27-14-16-28(17-15-27)47-37-11-5-2-8-29(37)33-19-24(13-18-38(33)47)32-21-26-22-40-34(30-9-3-6-12-39(30)48-40)23-31(26)35-20-25-7-1-4-10-36(25)46-41(32)35;1-25-20-34-33-23-35-31-14-8-9-15-37(31)41-38(35)22-27(33)21-32(36(34)24-39-25)26-16-18-30(19-17-26)40(28-10-4-2-5-11-28)29-12-6-3-7-13-29;1-2-8-24(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;1-18-16-33-17-27-23(19-10-11-30-25(12-19)21-6-2-4-8-28(21)34-30)13-20-14-31-26(15-24(20)32(18)27)22-7-3-5-9-29(22)35-31;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/h1-23H;2-24H,1H3;1-21H;2-17H,1H3;2-15H,1H3
• InChIKey: AXDZXOXUQOALSJ-UHFFFAOYSA-N
• XLogP: 50.04
• TPSA: 169.28 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2531.90
LogP ≤ 5	50.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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-dibenzofuran-2-yl-20-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;4-(19-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-decaen-15-yl)-N,N-diphenylaniline;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;12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene?

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-dibenzofuran-2-yl-20-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;4-(19-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-decaen-15-yl)-N,N-diphenylaniline;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;12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene (CID 157258443) 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-dibenzofuran-2-yl-20-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;4-(19-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-decaen-15-yl)-N,N-diphenylaniline;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;12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene.

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-dibenzofuran-2-yl-20-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;4-(19-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-decaen-15-yl)-N,N-diphenylaniline;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;12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene?

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-dibenzofuran-2-yl-20-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;4-(19-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-decaen-15-yl)-N,N-diphenylaniline;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;12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene is Cc1cc2c(cn1)c(-c1ccc(N(c3ccccc3)c3ccccc3)cc1)cc1cc3oc4ccccc4c3cc12.Cc1cncc2c(-c3ccc4oc5ccccc5c4c3)cc3cc4oc5ccccc5c4cc3c12.Cc1nccc2c1c(-c1csc3ccccc13)cc1cc3oc4ccccc4c3cc12.FC(F)(F)c1ccc(-n2c3ccccc3c3cc(-c4cc5cc6oc7ccccc7c6cc5c5cc6ccccc6nc45)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cc5cc6oc7ccccc7c6cc5c5nnccc45)ccc32)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-dibenzofuran-2-yl-20-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;4-(19-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-decaen-15-yl)-N,N-diphenylaniline;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;12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene?

The InChIKey is AXDZXOXUQOALSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23F3N2O.C38H26N2O.C36H21N3O.C32H19NO2.C28H17NOS/c43-42(44,45)27-14-16-28(17-15-27)47-37-11-5-2-8-29(37)33-19-24(13-18-38(33)47)32-21-26-22-40-34(30-9-3-6-12-39(30)48-40)23-31(26)35-20-25-7-1-4-10-36(25)46-41(32)35;1-25-20-34-33-23-35-31-14-8-9-15-37(31)41-38(35)22-27(33)21-32(36(34)24-39-25)26-16-18-30(19-17-26)40(28-10-4-2-5-11-28)29-12-6-3-7-13-29;1-2-8-24(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;1-18-16-33-17-27-23(19-10-11-30-25(12-19)21-6-2-4-8-28(21)34-30)13-20-14-31-26(15-24(20)32(18)27)22-7-3-5-9-29(22)35-31;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/h1-23H;2-24H,1H3;1-21H;2-17H,1H3;2-15H,1H3.

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-dibenzofuran-2-yl-20-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;4-(19-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-decaen-15-yl)-N,N-diphenylaniline;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;12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene?

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-dibenzofuran-2-yl-20-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;4-(19-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-decaen-15-yl)-N,N-diphenylaniline;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;12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene has a molecular weight of 2531.90 g/mol, XLogP of 50.04, 10 rotatable bonds, 0 hydrogen bond donors, and 16 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-dibenzofuran-2-yl-20-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;4-(19-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-decaen-15-yl)-N,N-diphenylaniline;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;12-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-17-oxa-10-azahexacyclo[12.11.0.02,11.04,9.016,24.018,23]pentacosa-1(25),2,4,6,8,10,12,14,16(24),18,20,22-dodecaene is sourced from PubChem (CID 157258443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).