5,7-bis(naphtho[3,2-b][1]benzofuran-11-yl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile

C80H41N3O2 — CID 171411027

About 5,7-bis(naphtho[3,2-b][1]benzofuran-11-yl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile

5,7-bis(naphtho[3,2-b][1]benzofuran-11-yl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile (PubChem CID 171411027) has the molecular formula C80H41N3O2 and a molecular weight of 1076.23 g/mol. Its IUPAC name is 5,7-bis(naphtho[3,2-b][1]benzofuran-11-yl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile.

Molecular Properties

• Compound Name: 5,7-bis(naphtho[3,2-b][1]benzofuran-11-yl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile
• PubChem CID: 171411027
• Molecular Formula: C80H41N3O2
• Molecular Weight: 1076.23 g/mol
• Exact Mass: 1075.32
• IUPAC Name: 5,7-bis(naphtho[3,2-b][1]benzofuran-11-yl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile
• SMILES: N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1c(-c3c4ccccc4cc4oc5ccccc5c34)cc(-c3c4ccccc4cc4oc5ccccc5c34)c3c4c5c(c(C#N)cc4n2c13)C1c2ccccc2C5c2ccccc21
• InChI: InChI=1S/C80H41N3O2/c81-38-42-33-58-76(78-64(42)68-46-21-5-9-25-50(46)70(78)51-26-10-6-22-47(51)68)74-56(66-44-19-3-1-17-40(44)35-62-72(66)54-29-13-15-31-60(54)84-62)37-57(67-45-20-4-2-18-41(45)36-63-73(67)55-30-14-16-32-61(55)85-63)75-77-59(83(58)80(74)75)34-43(39-82)65-69-48-23-7-11-27-52(48)71(79(65)77)53-28-12-8-24-49(53)69/h1-37,68-71H
• InChIKey: PTRGFQGAPPMRTE-UHFFFAOYSA-N
• XLogP: 19.99
• TPSA: 78.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1076.23
LogP ≤ 5	19.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5,7-bis(naphtho[3,2-b][1]benzofuran-11-yl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile?

The IUPAC name of 5,7-bis(naphtho[3,2-b][1]benzofuran-11-yl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile (CID 171411027) is 5,7-bis(naphtho[3,2-b][1]benzofuran-11-yl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile.

What is the SMILES notation for 5,7-bis(naphtho[3,2-b][1]benzofuran-11-yl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile?

The canonical SMILES for 5,7-bis(naphtho[3,2-b][1]benzofuran-11-yl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile is N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1c(-c3c4ccccc4cc4oc5ccccc5c34)cc(-c3c4ccccc4cc4oc5ccccc5c34)c3c4c5c(c(C#N)cc4n2c13)C1c2ccccc2C5c2ccccc21.

What is the InChIKey of 5,7-bis(naphtho[3,2-b][1]benzofuran-11-yl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile?

The InChIKey is PTRGFQGAPPMRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H41N3O2/c81-38-42-33-58-76(78-64(42)68-46-21-5-9-25-50(46)70(78)51-26-10-6-22-47(51)68)74-56(66-44-19-3-1-17-40(44)35-62-72(66)54-29-13-15-31-60(54)84-62)37-57(67-45-20-4-2-18-41(45)36-63-73(67)55-30-14-16-32-61(55)85-63)75-77-59(83(58)80(74)75)34-43(39-82)65-69-48-23-7-11-27-52(48)71(79(65)77)53-28-12-8-24-49(53)69/h1-37,68-71H.

What are the key properties of 5,7-bis(naphtho[3,2-b][1]benzofuran-11-yl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile?

5,7-bis(naphtho[3,2-b][1]benzofuran-11-yl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile has a molecular weight of 1076.23 g/mol, XLogP of 19.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-bis(naphtho[3,2-b][1]benzofuran-11-yl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile is sourced from PubChem (CID 171411027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).