13,20-bis(3-dibenzofuran-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzofuran-1-yl-13-(3-dibenzothiophen-2-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzothiophen-1-yl-13-dibenzothiophen-4-yl-27-(3-dibenzothiophen-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene

C216H121N3O3S4 — CID 158659530

About 13,20-bis(3-dibenzofuran-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzofuran-1-yl-13-(3-dibenzothiophen-2-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzothiophen-1-yl-13-dibenzothiophen-4-yl-27-(3-dibenzothiophen-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene

13,20-bis(3-dibenzofuran-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzofuran-1-yl-13-(3-dibenzothiophen-2-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzothiophen-1-yl-13-dibenzothiophen-4-yl-27-(3-dibenzothiophen-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene (PubChem CID 158659530) has the molecular formula C216H121N3O3S4 and a molecular weight of 2934.63 g/mol. Its IUPAC name is 13,20-bis(3-dibenzofuran-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzofuran-1-yl-13-(3-dibenzothiophen-2-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzothiophen-1-yl-13-dibenzothiophen-4-yl-27-(3-dibenzothiophen-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene.

Molecular Properties

• Compound Name: 13,20-bis(3-dibenzofuran-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzofuran-1-yl-13-(3-dibenzothiophen-2-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzothiophen-1-yl-13-dibenzothiophen-4-yl-27-(3-dibenzothiophen-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene
• PubChem CID: 158659530
• Molecular Formula: C216H121N3O3S4
• Molecular Weight: 2934.63 g/mol
• Exact Mass: 2931.83
• IUPAC Name: 13,20-bis(3-dibenzofuran-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzofuran-1-yl-13-(3-dibenzothiophen-2-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzothiophen-1-yl-13-dibenzothiophen-4-yl-27-(3-dibenzothiophen-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene
• SMILES: c1cc(-c2ccc3c(c2)c2ccccc2c2cc4c5cc6c7ccccc7c7cc(-c8cccc9c8sc8ccccc89)ccc7c6cc5n(-c5cccc6sc7ccccc7c56)c4cc32)cc(-c2cccc3c2sc2ccccc23)c1.c1cc(-c2ccc3c(c2)c2ccccc2c2cc4c5cc6c7ccccc7c7ccccc7c6cc5n(-c5cccc(-c6cccc7c6oc6ccccc67)c5)c4cc32)cc(-c2cccc3c2oc2ccccc23)c1.c1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2ccc3c(c2)c2ccccc2c2cc4c5cc6c7ccccc7c7ccccc7c6cc5n(-c5cccc6oc7ccccc7c56)c4cc32)c1
• InChI: InChI=1S/C78H43NS3.C72H41NO2.C66H37NOS/c1-3-19-52-50(17-1)61-38-45(44-15-11-16-46(37-44)48-24-12-26-58-56-21-5-8-29-72(56)81-77(48)58)33-35-54(61)65-42-70-67(40-63(52)65)68-41-64-53-20-4-2-18-51(53)62-39-47(49-25-13-27-59-57-22-6-9-30-73(57)82-78(49)59)34-36-55(62)66(64)43-71(68)79(70)69-28-14-32-75-76(69)60-23-7-10-31-74(60)80-75;1-3-21-51-49(19-1)50-20-2-4-22-52(50)63-40-67-65(38-61(51)63)66-39-62-54-24-6-5-23-53(54)60-37-43(42-15-11-16-44(35-42)47-27-13-29-58-56-25-7-9-31-69(56)74-71(47)58)33-34-55(60)64(62)41-68(66)73(67)46-18-12-17-45(36-46)48-28-14-30-59-57-26-8-10-32-70(57)75-72(48)59;1-3-17-44-42(15-1)43-16-2-4-18-45(43)54-36-60-56(34-52(44)54)57-35-53-47-20-6-5-19-46(47)51-32-40(38-13-11-14-39(31-38)41-28-30-65-58(33-41)49-21-8-10-26-64(49)69-65)27-29-48(51)55(53)37-61(57)67(60)59-23-12-25-63-66(59)50-22-7-9-24-62(50)68-63/h1-43H;1-41H;1-37H
• InChIKey: ICOPZPRAKNGQKI-UHFFFAOYSA-N
• XLogP: 63.61
• TPSA: 54.21 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2934.63
LogP ≤ 5	63.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13,20-bis(3-dibenzofuran-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzofuran-1-yl-13-(3-dibenzothiophen-2-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzothiophen-1-yl-13-dibenzothiophen-4-yl-27-(3-dibenzothiophen-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene?

The IUPAC name of 13,20-bis(3-dibenzofuran-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzofuran-1-yl-13-(3-dibenzothiophen-2-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzothiophen-1-yl-13-dibenzothiophen-4-yl-27-(3-dibenzothiophen-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene (CID 158659530) is 13,20-bis(3-dibenzofuran-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzofuran-1-yl-13-(3-dibenzothiophen-2-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzothiophen-1-yl-13-dibenzothiophen-4-yl-27-(3-dibenzothiophen-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene.

What is the SMILES notation for 13,20-bis(3-dibenzofuran-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzofuran-1-yl-13-(3-dibenzothiophen-2-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzothiophen-1-yl-13-dibenzothiophen-4-yl-27-(3-dibenzothiophen-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene?

The canonical SMILES for 13,20-bis(3-dibenzofuran-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzofuran-1-yl-13-(3-dibenzothiophen-2-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzothiophen-1-yl-13-dibenzothiophen-4-yl-27-(3-dibenzothiophen-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene is c1cc(-c2ccc3c(c2)c2ccccc2c2cc4c5cc6c7ccccc7c7cc(-c8cccc9c8sc8ccccc89)ccc7c6cc5n(-c5cccc6sc7ccccc7c56)c4cc32)cc(-c2cccc3c2sc2ccccc23)c1.c1cc(-c2ccc3c(c2)c2ccccc2c2cc4c5cc6c7ccccc7c7ccccc7c6cc5n(-c5cccc(-c6cccc7c6oc6ccccc67)c5)c4cc32)cc(-c2cccc3c2oc2ccccc23)c1.c1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2ccc3c(c2)c2ccccc2c2cc4c5cc6c7ccccc7c7ccccc7c6cc5n(-c5cccc6oc7ccccc7c56)c4cc32)c1.

What is the InChIKey of 13,20-bis(3-dibenzofuran-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzofuran-1-yl-13-(3-dibenzothiophen-2-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzothiophen-1-yl-13-dibenzothiophen-4-yl-27-(3-dibenzothiophen-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene?

The InChIKey is ICOPZPRAKNGQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H43NS3.C72H41NO2.C66H37NOS/c1-3-19-52-50(17-1)61-38-45(44-15-11-16-46(37-44)48-24-12-26-58-56-21-5-8-29-72(56)81-77(48)58)33-35-54(61)65-42-70-67(40-63(52)65)68-41-64-53-20-4-2-18-51(53)62-39-47(49-25-13-27-59-57-22-6-9-30-73(57)82-78(49)59)34-36-55(62)66(64)43-71(68)79(70)69-28-14-32-75-76(69)60-23-7-10-31-74(60)80-75;1-3-21-51-49(19-1)50-20-2-4-22-52(50)63-40-67-65(38-61(51)63)66-39-62-54-24-6-5-23-53(54)60-37-43(42-15-11-16-44(35-42)47-27-13-29-58-56-25-7-9-31-69(56)74-71(47)58)33-34-55(60)64(62)41-68(66)73(67)46-18-12-17-45(36-46)48-28-14-30-59-57-26-8-10-32-70(57)75-72(48)59;1-3-17-44-42(15-1)43-16-2-4-18-45(43)54-36-60-56(34-52(44)54)57-35-53-47-20-6-5-19-46(47)51-32-40(38-13-11-14-39(31-38)41-28-30-65-58(33-41)49-21-8-10-26-64(49)69-65)27-29-48(51)55(53)37-61(57)67(60)59-23-12-25-63-66(59)50-22-7-9-24-62(50)68-63/h1-43H;1-41H;1-37H.

What are the key properties of 13,20-bis(3-dibenzofuran-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzofuran-1-yl-13-(3-dibenzothiophen-2-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzothiophen-1-yl-13-dibenzothiophen-4-yl-27-(3-dibenzothiophen-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene?

13,20-bis(3-dibenzofuran-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzofuran-1-yl-13-(3-dibenzothiophen-2-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzothiophen-1-yl-13-dibenzothiophen-4-yl-27-(3-dibenzothiophen-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene has a molecular weight of 2934.63 g/mol, XLogP of 63.61, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 13,20-bis(3-dibenzofuran-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzofuran-1-yl-13-(3-dibenzothiophen-2-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaene;20-dibenzothiophen-1-yl-13-dibenzothiophen-4-yl-27-(3-dibenzothiophen-4-ylphenyl)-20-azanonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene is sourced from PubChem (CID 158659530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).