12-(1-benzothiophen-3-yl)-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-N,N-diphenylaniline;3-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole

C144H82N2O8S2 — CID 162084509

About 12-(1-benzothiophen-3-yl)-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-N,N-diphenylaniline;3-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole

12-(1-benzothiophen-3-yl)-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-N,N-diphenylaniline;3-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole (PubChem CID 162084509) has the molecular formula C144H82N2O8S2 and a molecular weight of 2032.38 g/mol. Its IUPAC name is 12-(1-benzothiophen-3-yl)-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-N,N-diphenylaniline;3-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole.

Molecular Properties

• Compound Name: 12-(1-benzothiophen-3-yl)-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-N,N-diphenylaniline;3-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole
• PubChem CID: 162084509
• Molecular Formula: C144H82N2O8S2
• Molecular Weight: 2032.38 g/mol
• Exact Mass: 2030.55
• IUPAC Name: 12-(1-benzothiophen-3-yl)-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-N,N-diphenylaniline;3-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4cc5cc6occc6cc5c5cc6oc7ccccc7c6cc45)ccc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3cc4cc5occc5cc4c4cc5oc6ccccc6c5cc34)cc2)cc1.c1ccc2c(c1)oc1cc3c(cc12)c(-c1cccc2c1sc1ccccc12)cc1cc2occc2cc13.c1ccc2c(c1)oc1cc3c(cc12)c(-c1csc2ccccc12)cc1cc2occc2cc13
• InChI: InChI=1S/C40H23NO2.C40H25NO2.C34H18O2S.C30H16O2S/c1-2-8-27(9-3-1)41-36-12-6-4-10-28(36)34-18-24(14-15-37(34)41)30-20-26-21-39-25(16-17-42-39)19-31(26)33-23-40-35(22-32(30)33)29-11-5-7-13-38(29)43-40;1-3-9-29(10-4-1)41(30-11-5-2-6-12-30)31-17-15-26(16-18-31)33-22-28-23-39-27(19-20-42-39)21-34(28)36-25-40-37(24-35(33)36)32-13-7-8-14-38(32)43-40;1-3-10-30-21(6-1)29-17-27-26(24-9-5-8-23-22-7-2-4-11-33(22)37-34(23)24)15-20-16-31-19(12-13-35-31)14-25(20)28(27)18-32(29)36-30;1-3-7-27-19(5-1)25-14-23-22(26-16-33-30-8-4-2-6-20(26)30)12-18-13-28-17(9-10-31-28)11-21(18)24(23)15-29(25)32-27/h1-23H;1-25H;1-18H;1-16H
• InChIKey: ZCTXXTPZYAJFQQ-UHFFFAOYSA-N
• XLogP: 43.37
• TPSA: 113.29 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2032.38
LogP ≤ 5	43.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(1-benzothiophen-3-yl)-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-N,N-diphenylaniline;3-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole?

The IUPAC name of 12-(1-benzothiophen-3-yl)-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-N,N-diphenylaniline;3-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole (CID 162084509) is 12-(1-benzothiophen-3-yl)-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-N,N-diphenylaniline;3-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole.

What is the SMILES notation for 12-(1-benzothiophen-3-yl)-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-N,N-diphenylaniline;3-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole?

The canonical SMILES for 12-(1-benzothiophen-3-yl)-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-N,N-diphenylaniline;3-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole is c1ccc(-n2c3ccccc3c3cc(-c4cc5cc6occc6cc5c5cc6oc7ccccc7c6cc45)ccc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3cc4cc5occc5cc4c4cc5oc6ccccc6c5cc34)cc2)cc1.c1ccc2c(c1)oc1cc3c(cc12)c(-c1cccc2c1sc1ccccc12)cc1cc2occc2cc13.c1ccc2c(c1)oc1cc3c(cc12)c(-c1csc2ccccc12)cc1cc2occc2cc13.

What is the InChIKey of 12-(1-benzothiophen-3-yl)-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-N,N-diphenylaniline;3-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole?

The InChIKey is ZCTXXTPZYAJFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23NO2.C40H25NO2.C34H18O2S.C30H16O2S/c1-2-8-27(9-3-1)41-36-12-6-4-10-28(36)34-18-24(14-15-37(34)41)30-20-26-21-39-25(16-17-42-39)19-31(26)33-23-40-35(22-32(30)33)29-11-5-7-13-38(29)43-40;1-3-9-29(10-4-1)41(30-11-5-2-6-12-30)31-17-15-26(16-18-31)33-22-28-23-39-27(19-20-42-39)21-34(28)36-25-40-37(24-35(33)36)32-13-7-8-14-38(32)43-40;1-3-10-30-21(6-1)29-17-27-26(24-9-5-8-23-22-7-2-4-11-33(22)37-34(23)24)15-20-16-31-19(12-13-35-31)14-25(20)28(27)18-32(29)36-30;1-3-7-27-19(5-1)25-14-23-22(26-16-33-30-8-4-2-6-20(26)30)12-18-13-28-17(9-10-31-28)11-21(18)24(23)15-29(25)32-27/h1-23H;1-25H;1-18H;1-16H.

What are the key properties of 12-(1-benzothiophen-3-yl)-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-N,N-diphenylaniline;3-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole?

12-(1-benzothiophen-3-yl)-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-N,N-diphenylaniline;3-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole has a molecular weight of 2032.38 g/mol, XLogP of 43.37, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(1-benzothiophen-3-yl)-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;12-dibenzothiophen-4-yl-7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;4-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-N,N-diphenylaniline;3-(7,22-dioxahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole is sourced from PubChem (CID 162084509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).