12-dibenzofuran-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;3-(7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaen-12-yl)pyridine;12-(4-methoxyphenyl)-7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;3-(11-naphthalen-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole

C140H80N2O8S2 — CID 162016872

About 12-dibenzofuran-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;3-(7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaen-12-yl)pyridine;12-(4-methoxyphenyl)-7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;3-(11-naphthalen-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole

12-dibenzofuran-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;3-(7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaen-12-yl)pyridine;12-(4-methoxyphenyl)-7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;3-(11-naphthalen-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole (PubChem CID 162016872) has the molecular formula C140H80N2O8S2 and a molecular weight of 1982.32 g/mol. Its IUPAC name is 12-dibenzofuran-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;3-(7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaen-12-yl)pyridine;12-(4-methoxyphenyl)-7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;3-(11-naphthalen-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole.

Molecular Properties

• Compound Name: 12-dibenzofuran-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;3-(7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaen-12-yl)pyridine;12-(4-methoxyphenyl)-7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;3-(11-naphthalen-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole
• PubChem CID: 162016872
• Molecular Formula: C140H80N2O8S2
• Molecular Weight: 1982.32 g/mol
• Exact Mass: 1980.54
• IUPAC Name: 12-dibenzofuran-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;3-(7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaen-12-yl)pyridine;12-(4-methoxyphenyl)-7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;3-(11-naphthalen-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole
• SMILES: COc1ccc(-c2cc3cc4occc4cc3c3c2ccc2c4ccccc4oc23)cc1.c1ccc(-n2c3ccccc3c3cc(-c4c(-c5ccc6ccccc6c5)c5cc6occc6cc5c5cc6sc7ccccc7c6cc45)ccc32)cc1.c1ccc2c(c1)oc1ccc(-c3cc4cc5occc5cc4c4cc5sc6ccccc6c5cc34)cc12.c1cncc(-c2cc3cc4occc4cc3c3c2ccc2c4ccccc4oc23)c1
• InChI: InChI=1S/C50H29NOS.C34H18O2S.C29H18O3.C27H15NO2/c1-2-12-35(13-3-1)51-44-16-8-6-14-36(44)40-26-34(20-21-45(40)51)50-42-27-41-37-15-7-9-17-47(37)53-48(41)29-39(42)38-25-32-22-23-52-46(32)28-43(38)49(50)33-19-18-30-10-4-5-11-31(30)24-33;1-3-7-30-22(5-1)28-13-19(9-10-31(28)36-30)24-15-21-16-32-20(11-12-35-32)14-25(21)27-18-34-29(17-26(24)27)23-6-2-4-8-33(23)37-34;1-30-20-8-6-17(7-9-20)24-15-19-16-27-18(12-13-31-27)14-25(19)28-22(24)10-11-23-21-4-2-3-5-26(21)32-29(23)28;1-2-6-24-19(5-1)21-8-7-20-22(17-4-3-10-28-15-17)13-18-14-25-16(9-11-29-25)12-23(18)26(20)27(21)30-24/h1-29H;1-18H;2-16H,1H3;1-15H
• InChIKey: YUFLMTRXTQHDNH-UHFFFAOYSA-N
• XLogP: 41.38
• TPSA: 119.03 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1982.32
LogP ≤ 5	41.38
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-dibenzofuran-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;3-(7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaen-12-yl)pyridine;12-(4-methoxyphenyl)-7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;3-(11-naphthalen-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole?

The IUPAC name of 12-dibenzofuran-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;3-(7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaen-12-yl)pyridine;12-(4-methoxyphenyl)-7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;3-(11-naphthalen-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole (CID 162016872) is 12-dibenzofuran-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;3-(7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaen-12-yl)pyridine;12-(4-methoxyphenyl)-7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;3-(11-naphthalen-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole.

What is the SMILES notation for 12-dibenzofuran-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;3-(7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaen-12-yl)pyridine;12-(4-methoxyphenyl)-7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;3-(11-naphthalen-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole?

The canonical SMILES for 12-dibenzofuran-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;3-(7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaen-12-yl)pyridine;12-(4-methoxyphenyl)-7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;3-(11-naphthalen-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole is COc1ccc(-c2cc3cc4occc4cc3c3c2ccc2c4ccccc4oc23)cc1.c1ccc(-n2c3ccccc3c3cc(-c4c(-c5ccc6ccccc6c5)c5cc6occc6cc5c5cc6sc7ccccc7c6cc45)ccc32)cc1.c1ccc2c(c1)oc1ccc(-c3cc4cc5occc5cc4c4cc5sc6ccccc6c5cc34)cc12.c1cncc(-c2cc3cc4occc4cc3c3c2ccc2c4ccccc4oc23)c1.

What is the InChIKey of 12-dibenzofuran-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;3-(7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaen-12-yl)pyridine;12-(4-methoxyphenyl)-7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;3-(11-naphthalen-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole?

The InChIKey is YUFLMTRXTQHDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29NOS.C34H18O2S.C29H18O3.C27H15NO2/c1-2-12-35(13-3-1)51-44-16-8-6-14-36(44)40-26-34(20-21-45(40)51)50-42-27-41-37-15-7-9-17-47(37)53-48(41)29-39(42)38-25-32-22-23-52-46(32)28-43(38)49(50)33-19-18-30-10-4-5-11-31(30)24-33;1-3-7-30-22(5-1)28-13-19(9-10-31(28)36-30)24-15-21-16-32-20(11-12-35-32)14-25(21)27-18-34-29(17-26(24)27)23-6-2-4-8-33(23)37-34;1-30-20-8-6-17(7-9-20)24-15-19-16-27-18(12-13-31-27)14-25(19)28-22(24)10-11-23-21-4-2-3-5-26(21)32-29(23)28;1-2-6-24-19(5-1)21-8-7-20-22(17-4-3-10-28-15-17)13-18-14-25-16(9-11-29-25)12-23(18)26(20)27(21)30-24/h1-29H;1-18H;2-16H,1H3;1-15H.

What are the key properties of 12-dibenzofuran-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;3-(7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaen-12-yl)pyridine;12-(4-methoxyphenyl)-7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;3-(11-naphthalen-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole?

12-dibenzofuran-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;3-(7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaen-12-yl)pyridine;12-(4-methoxyphenyl)-7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;3-(11-naphthalen-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole has a molecular weight of 1982.32 g/mol, XLogP of 41.38, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12-dibenzofuran-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene;3-(7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaen-12-yl)pyridine;12-(4-methoxyphenyl)-7,23-dioxahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene;3-(11-naphthalen-2-yl-7-oxa-22-thiahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1(13),2(10),3,5,8,11,14,16,18,20,23-undecaen-12-yl)-9-phenylcarbazole is sourced from PubChem (CID 162016872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).