2-(2-dibenzofuran-2-yl-12,12-diphenyl-20-thiapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaen-16-yl)dibenzofuran;2,16-di(dibenzofuran-2-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene;2,16-di(dibenzofuran-4-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene

C165H96O8S — CID 159459534

About 2-(2-dibenzofuran-2-yl-12,12-diphenyl-20-thiapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaen-16-yl)dibenzofuran;2,16-di(dibenzofuran-2-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene;2,16-di(dibenzofuran-4-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene

2-(2-dibenzofuran-2-yl-12,12-diphenyl-20-thiapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaen-16-yl)dibenzofuran;2,16-di(dibenzofuran-2-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene;2,16-di(dibenzofuran-4-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene (PubChem CID 159459534) has the molecular formula C165H96O8S and a molecular weight of 2238.64 g/mol. Its IUPAC name is 2-(2-dibenzofuran-2-yl-12,12-diphenyl-20-thiapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaen-16-yl)dibenzofuran;2,16-di(dibenzofuran-2-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene;2,16-di(dibenzofuran-4-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene.

Molecular Properties

• Compound Name: 2-(2-dibenzofuran-2-yl-12,12-diphenyl-20-thiapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaen-16-yl)dibenzofuran;2,16-di(dibenzofuran-2-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene;2,16-di(dibenzofuran-4-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene
• PubChem CID: 159459534
• Molecular Formula: C165H96O8S
• Molecular Weight: 2238.64 g/mol
• Exact Mass: 2236.68
• IUPAC Name: 2-(2-dibenzofuran-2-yl-12,12-diphenyl-20-thiapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaen-16-yl)dibenzofuran;2,16-di(dibenzofuran-2-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene;2,16-di(dibenzofuran-4-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene
• SMILES: c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4ccc5oc6ccccc6c5c4)c4oc5c(-c6ccc7oc8ccccc8c7c6)ccc2c5c34)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4ccc5oc6ccccc6c5c4)c4sc5c(-c6ccc7oc8ccccc8c7c6)ccc2c5c34)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cccc5c4oc4ccccc45)c4oc5c(-c6cccc7c6oc6ccccc67)ccc2c5c34)cc1
• InChI: InChI=1S/2C55H32O3.C55H32O2S/c1-3-15-33(16-4-1)55(34-17-5-2-6-18-34)45-26-10-7-19-35(45)38-29-30-43(41-24-13-22-39-36-20-8-11-27-47(36)56-51(39)41)53-49(38)50-46(55)32-31-44(54(50)58-53)42-25-14-23-40-37-21-9-12-28-48(37)57-52(40)42;2*1-3-13-35(14-4-1)55(36-15-5-2-6-16-36)45-20-10-7-17-39(45)42-26-25-37(33-23-29-49-43(31-33)40-18-8-11-21-47(40)56-49)53-51(42)52-46(55)28-27-38(54(52)58-53)34-24-30-50-44(32-34)41-19-9-12-22-48(41)57-50/h3*1-32H
• InChIKey: LUKJYHJOYJPKKW-UHFFFAOYSA-N
• XLogP: 45.71
• TPSA: 105.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2238.64
LogP ≤ 5	45.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(2-dibenzofuran-2-yl-12,12-diphenyl-20-thiapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaen-16-yl)dibenzofuran;2,16-di(dibenzofuran-2-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene;2,16-di(dibenzofuran-4-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene?

The IUPAC name of 2-(2-dibenzofuran-2-yl-12,12-diphenyl-20-thiapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaen-16-yl)dibenzofuran;2,16-di(dibenzofuran-2-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene;2,16-di(dibenzofuran-4-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene (CID 159459534) is 2-(2-dibenzofuran-2-yl-12,12-diphenyl-20-thiapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaen-16-yl)dibenzofuran;2,16-di(dibenzofuran-2-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene;2,16-di(dibenzofuran-4-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene.

What is the SMILES notation for 2-(2-dibenzofuran-2-yl-12,12-diphenyl-20-thiapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaen-16-yl)dibenzofuran;2,16-di(dibenzofuran-2-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene;2,16-di(dibenzofuran-4-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene?

The canonical SMILES for 2-(2-dibenzofuran-2-yl-12,12-diphenyl-20-thiapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaen-16-yl)dibenzofuran;2,16-di(dibenzofuran-2-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene;2,16-di(dibenzofuran-4-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene is c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4ccc5oc6ccccc6c5c4)c4oc5c(-c6ccc7oc8ccccc8c7c6)ccc2c5c34)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4ccc5oc6ccccc6c5c4)c4sc5c(-c6ccc7oc8ccccc8c7c6)ccc2c5c34)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cccc5c4oc4ccccc45)c4oc5c(-c6cccc7c6oc6ccccc67)ccc2c5c34)cc1.

What is the InChIKey of 2-(2-dibenzofuran-2-yl-12,12-diphenyl-20-thiapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaen-16-yl)dibenzofuran;2,16-di(dibenzofuran-2-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene;2,16-di(dibenzofuran-4-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene?

The InChIKey is LUKJYHJOYJPKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C55H32O3.C55H32O2S/c1-3-15-33(16-4-1)55(34-17-5-2-6-18-34)45-26-10-7-19-35(45)38-29-30-43(41-24-13-22-39-36-20-8-11-27-47(36)56-51(39)41)53-49(38)50-46(55)32-31-44(54(50)58-53)42-25-14-23-40-37-21-9-12-28-48(37)57-52(40)42;2*1-3-13-35(14-4-1)55(36-15-5-2-6-16-36)45-20-10-7-17-39(45)42-26-25-37(33-23-29-49-43(31-33)40-18-8-11-21-47(40)56-49)53-51(42)52-46(55)28-27-38(54(52)58-53)34-24-30-50-44(32-34)41-19-9-12-22-48(41)57-50/h3*1-32H.

What are the key properties of 2-(2-dibenzofuran-2-yl-12,12-diphenyl-20-thiapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaen-16-yl)dibenzofuran;2,16-di(dibenzofuran-2-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene;2,16-di(dibenzofuran-4-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene?

2-(2-dibenzofuran-2-yl-12,12-diphenyl-20-thiapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaen-16-yl)dibenzofuran;2,16-di(dibenzofuran-2-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene;2,16-di(dibenzofuran-4-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene has a molecular weight of 2238.64 g/mol, XLogP of 45.71, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-dibenzofuran-2-yl-12,12-diphenyl-20-thiapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaen-16-yl)dibenzofuran;2,16-di(dibenzofuran-2-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene;2,16-di(dibenzofuran-4-yl)-12,12-diphenyl-20-oxapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene is sourced from PubChem (CID 159459534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).