18-dibenzofuran-2-yl-10-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-[3,5-di(carbazol-9-yl)phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-pyridin-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene

C158H91N9O3S2 — CID 159121109

About 18-dibenzofuran-2-yl-10-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-[3,5-di(carbazol-9-yl)phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-pyridin-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene

18-dibenzofuran-2-yl-10-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-[3,5-di(carbazol-9-yl)phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-pyridin-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene (PubChem CID 159121109) has the molecular formula C158H91N9O3S2 and a molecular weight of 2227.66 g/mol. Its IUPAC name is 18-dibenzofuran-2-yl-10-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-[3,5-di(carbazol-9-yl)phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-pyridin-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene.

Molecular Properties

• Compound Name: 18-dibenzofuran-2-yl-10-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-[3,5-di(carbazol-9-yl)phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-pyridin-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene
• PubChem CID: 159121109
• Molecular Formula: C158H91N9O3S2
• Molecular Weight: 2227.66 g/mol
• Exact Mass: 2225.67
• IUPAC Name: 18-dibenzofuran-2-yl-10-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-[3,5-di(carbazol-9-yl)phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-pyridin-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene
• SMILES: c1ccc(-c2ccc3c(c2)c2ccccc2c2nc4cc(-c5ccc6oc7ccccc7c6c5)ccn4c32)nc1.c1ccc2c(c1)oc1ccc(-c3ccn4c(c3)nc3c5ccccc5c5cc(-c6cc(-c7ccc8c(c7)sc7ccccc78)cc(-c7ccc8sc9ccccc9c8c7)c6)ccc5c34)cc12.c1ccc2c(c1)oc1ccc(-c3ccn4c(c3)nc3c5ccccc5c5cc(-c6cc(-n7c8ccccc8c8ccccc87)cc(-n7c8ccccc8c8ccccc87)c6)ccc5c34)cc12
• InChI: InChI=1S/C61H36N4O.C61H34N2OS2.C36H21N3O/c1-2-19-49-43(13-1)51-33-38(25-27-50(51)61-60(49)62-59-35-39(29-30-63(59)61)37-26-28-58-52(34-37)48-18-7-12-24-57(48)66-58)40-31-41(64-53-20-8-3-14-44(53)45-15-4-9-21-54(45)64)36-42(32-40)65-55-22-10-5-16-46(55)47-17-6-11-23-56(47)65;1-2-13-48-43(9-1)50-30-36(18-22-49(50)61-60(48)62-59-34-39(25-26-63(59)61)35-19-23-54-51(31-35)44-10-3-6-14-53(44)64-54)40-27-41(37-20-24-57-52(32-37)46-12-5-8-16-56(46)65-57)29-42(28-40)38-17-21-47-45-11-4-7-15-55(45)66-58(47)33-38;1-2-9-27-25(7-1)29-20-24(31-10-5-6-17-37-31)12-14-28(29)36-35(27)38-34-21-23(16-18-39(34)36)22-13-15-33-30(19-22)26-8-3-4-11-32(26)40-33/h1-36H;1-34H;1-21H
• InChIKey: KFRZGHYPBROTSV-UHFFFAOYSA-N
• XLogP: 43.74
• TPSA: 114.07 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2227.66
LogP ≤ 5	43.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-dibenzofuran-2-yl-10-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-[3,5-di(carbazol-9-yl)phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-pyridin-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene?

The IUPAC name of 18-dibenzofuran-2-yl-10-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-[3,5-di(carbazol-9-yl)phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-pyridin-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene (CID 159121109) is 18-dibenzofuran-2-yl-10-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-[3,5-di(carbazol-9-yl)phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-pyridin-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene.

What is the SMILES notation for 18-dibenzofuran-2-yl-10-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-[3,5-di(carbazol-9-yl)phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-pyridin-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene?

The canonical SMILES for 18-dibenzofuran-2-yl-10-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-[3,5-di(carbazol-9-yl)phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-pyridin-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene is c1ccc(-c2ccc3c(c2)c2ccccc2c2nc4cc(-c5ccc6oc7ccccc7c6c5)ccn4c32)nc1.c1ccc2c(c1)oc1ccc(-c3ccn4c(c3)nc3c5ccccc5c5cc(-c6cc(-c7ccc8c(c7)sc7ccccc78)cc(-c7ccc8sc9ccccc9c8c7)c6)ccc5c34)cc12.c1ccc2c(c1)oc1ccc(-c3ccn4c(c3)nc3c5ccccc5c5cc(-c6cc(-n7c8ccccc8c8ccccc87)cc(-n7c8ccccc8c8ccccc87)c6)ccc5c34)cc12.

What is the InChIKey of 18-dibenzofuran-2-yl-10-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-[3,5-di(carbazol-9-yl)phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-pyridin-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene?

The InChIKey is KFRZGHYPBROTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H36N4O.C61H34N2OS2.C36H21N3O/c1-2-19-49-43(13-1)51-33-38(25-27-50(51)61-60(49)62-59-35-39(29-30-63(59)61)37-26-28-58-52(34-37)48-18-7-12-24-57(48)66-58)40-31-41(64-53-20-8-3-14-44(53)45-15-4-9-21-54(45)64)36-42(32-40)65-55-22-10-5-16-46(55)47-17-6-11-23-56(47)65;1-2-13-48-43(9-1)50-30-36(18-22-49(50)61-60(48)62-59-34-39(25-26-63(59)61)35-19-23-54-51(31-35)44-10-3-6-14-53(44)64-54)40-27-41(37-20-24-57-52(32-37)46-12-5-8-16-56(46)65-57)29-42(28-40)38-17-21-47-45-11-4-7-15-55(45)66-58(47)33-38;1-2-9-27-25(7-1)29-20-24(31-10-5-6-17-37-31)12-14-28(29)36-35(27)38-34-21-23(16-18-39(34)36)22-13-15-33-30(19-22)26-8-3-4-11-32(26)40-33/h1-36H;1-34H;1-21H.

What are the key properties of 18-dibenzofuran-2-yl-10-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-[3,5-di(carbazol-9-yl)phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-pyridin-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene?

18-dibenzofuran-2-yl-10-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-[3,5-di(carbazol-9-yl)phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-pyridin-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene has a molecular weight of 2227.66 g/mol, XLogP of 43.74, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 18-dibenzofuran-2-yl-10-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-[3,5-di(carbazol-9-yl)phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene;18-dibenzofuran-2-yl-10-pyridin-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18,20-decaene is sourced from PubChem (CID 159121109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).