9,27-dioctyl-18,18,44,44-tetraphenyl-9,27-diazatridecacyclo[33.8.1.02,7.08,42.010,41.011,16.017,40.019,39.020,25.026,38.028,37.029,34.036,43]tetratetraconta-1(43),2,4,6,8(42),10(41),11,13,15,17(40),19(39),20,22,24,26(38),28(37),29,31,33,35-icosaene

C82H70N2 — CID 177389810

About 9,27-dioctyl-18,18,44,44-tetraphenyl-9,27-diazatridecacyclo[33.8.1.02,7.08,42.010,41.011,16.017,40.019,39.020,25.026,38.028,37.029,34.036,43]tetratetraconta-1(43),2,4,6,8(42),10(41),11,13,15,17(40),19(39),20,22,24,26(38),28(37),29,31,33,35-icosaene

9,27-dioctyl-18,18,44,44-tetraphenyl-9,27-diazatridecacyclo[33.8.1.02,7.08,42.010,41.011,16.017,40.019,39.020,25.026,38.028,37.029,34.036,43]tetratetraconta-1(43),2,4,6,8(42),10(41),11,13,15,17(40),19(39),20,22,24,26(38),28(37),29,31,33,35-icosaene (PubChem CID 177389810) has the molecular formula C82H70N2 and a molecular weight of 1083.48 g/mol. Its IUPAC name is 9,27-dioctyl-18,18,44,44-tetraphenyl-9,27-diazatridecacyclo[33.8.1.02,7.08,42.010,41.011,16.017,40.019,39.020,25.026,38.028,37.029,34.036,43]tetratetraconta-1(43),2,4,6,8(42),10(41),11,13,15,17(40),19(39),20,22,24,26(38),28(37),29,31,33,35-icosaene.

Molecular Properties

• Compound Name: 9,27-dioctyl-18,18,44,44-tetraphenyl-9,27-diazatridecacyclo[33.8.1.02,7.08,42.010,41.011,16.017,40.019,39.020,25.026,38.028,37.029,34.036,43]tetratetraconta-1(43),2,4,6,8(42),10(41),11,13,15,17(40),19(39),20,22,24,26(38),28(37),29,31,33,35-icosaene
• PubChem CID: 177389810
• Molecular Formula: C82H70N2
• Molecular Weight: 1083.48 g/mol
• Exact Mass: 1082.55
• IUPAC Name: 9,27-dioctyl-18,18,44,44-tetraphenyl-9,27-diazatridecacyclo[33.8.1.02,7.08,42.010,41.011,16.017,40.019,39.020,25.026,38.028,37.029,34.036,43]tetratetraconta-1(43),2,4,6,8(42),10(41),11,13,15,17(40),19(39),20,22,24,26(38),28(37),29,31,33,35-icosaene
• SMILES: CCCCCCCCn1c2c3ccccc3c3c4c5c(c6ccccc6c6c5c5c7c(c8ccccc8c5n6CCCCCCCC)C(c5ccccc5)(c5ccccc5)c5c6ccccc6c1c(c57)c42)C3(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C82H70N2/c1-3-5-7-9-11-33-51-83-77-61-47-29-25-43-57(61)73-65-67-71-72-68-66-70(69(65)77)78(83)62-48-30-26-44-58(62)74(66)82(55-39-21-15-22-40-55,56-41-23-16-24-42-56)76(68)60-46-28-32-50-64(60)80(72)84(52-34-12-10-8-6-4-2)79(71)63-49-31-27-45-59(63)75(67)81(73,53-35-17-13-18-36-53)54-37-19-14-20-38-54/h13-32,35-50H,3-12,33-34,51-52H2,1-2H3
• InChIKey: DSQNLCWFQLWCIK-UHFFFAOYSA-N
• XLogP: 22.37
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.48
LogP ≤ 5	22.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,27-dioctyl-18,18,44,44-tetraphenyl-9,27-diazatridecacyclo[33.8.1.02,7.08,42.010,41.011,16.017,40.019,39.020,25.026,38.028,37.029,34.036,43]tetratetraconta-1(43),2,4,6,8(42),10(41),11,13,15,17(40),19(39),20,22,24,26(38),28(37),29,31,33,35-icosaene?

The IUPAC name of 9,27-dioctyl-18,18,44,44-tetraphenyl-9,27-diazatridecacyclo[33.8.1.02,7.08,42.010,41.011,16.017,40.019,39.020,25.026,38.028,37.029,34.036,43]tetratetraconta-1(43),2,4,6,8(42),10(41),11,13,15,17(40),19(39),20,22,24,26(38),28(37),29,31,33,35-icosaene (CID 177389810) is 9,27-dioctyl-18,18,44,44-tetraphenyl-9,27-diazatridecacyclo[33.8.1.02,7.08,42.010,41.011,16.017,40.019,39.020,25.026,38.028,37.029,34.036,43]tetratetraconta-1(43),2,4,6,8(42),10(41),11,13,15,17(40),19(39),20,22,24,26(38),28(37),29,31,33,35-icosaene.

What is the SMILES notation for 9,27-dioctyl-18,18,44,44-tetraphenyl-9,27-diazatridecacyclo[33.8.1.02,7.08,42.010,41.011,16.017,40.019,39.020,25.026,38.028,37.029,34.036,43]tetratetraconta-1(43),2,4,6,8(42),10(41),11,13,15,17(40),19(39),20,22,24,26(38),28(37),29,31,33,35-icosaene?

The canonical SMILES for 9,27-dioctyl-18,18,44,44-tetraphenyl-9,27-diazatridecacyclo[33.8.1.02,7.08,42.010,41.011,16.017,40.019,39.020,25.026,38.028,37.029,34.036,43]tetratetraconta-1(43),2,4,6,8(42),10(41),11,13,15,17(40),19(39),20,22,24,26(38),28(37),29,31,33,35-icosaene is CCCCCCCCn1c2c3ccccc3c3c4c5c(c6ccccc6c6c5c5c7c(c8ccccc8c5n6CCCCCCCC)C(c5ccccc5)(c5ccccc5)c5c6ccccc6c1c(c57)c42)C3(c1ccccc1)c1ccccc1.

What is the InChIKey of 9,27-dioctyl-18,18,44,44-tetraphenyl-9,27-diazatridecacyclo[33.8.1.02,7.08,42.010,41.011,16.017,40.019,39.020,25.026,38.028,37.029,34.036,43]tetratetraconta-1(43),2,4,6,8(42),10(41),11,13,15,17(40),19(39),20,22,24,26(38),28(37),29,31,33,35-icosaene?

The InChIKey is DSQNLCWFQLWCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H70N2/c1-3-5-7-9-11-33-51-83-77-61-47-29-25-43-57(61)73-65-67-71-72-68-66-70(69(65)77)78(83)62-48-30-26-44-58(62)74(66)82(55-39-21-15-22-40-55,56-41-23-16-24-42-56)76(68)60-46-28-32-50-64(60)80(72)84(52-34-12-10-8-6-4-2)79(71)63-49-31-27-45-59(63)75(67)81(73,53-35-17-13-18-36-53)54-37-19-14-20-38-54/h13-32,35-50H,3-12,33-34,51-52H2,1-2H3.

What are the key properties of 9,27-dioctyl-18,18,44,44-tetraphenyl-9,27-diazatridecacyclo[33.8.1.02,7.08,42.010,41.011,16.017,40.019,39.020,25.026,38.028,37.029,34.036,43]tetratetraconta-1(43),2,4,6,8(42),10(41),11,13,15,17(40),19(39),20,22,24,26(38),28(37),29,31,33,35-icosaene?

9,27-dioctyl-18,18,44,44-tetraphenyl-9,27-diazatridecacyclo[33.8.1.02,7.08,42.010,41.011,16.017,40.019,39.020,25.026,38.028,37.029,34.036,43]tetratetraconta-1(43),2,4,6,8(42),10(41),11,13,15,17(40),19(39),20,22,24,26(38),28(37),29,31,33,35-icosaene has a molecular weight of 1083.48 g/mol, XLogP of 22.37, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,27-dioctyl-18,18,44,44-tetraphenyl-9,27-diazatridecacyclo[33.8.1.02,7.08,42.010,41.011,16.017,40.019,39.020,25.026,38.028,37.029,34.036,43]tetratetraconta-1(43),2,4,6,8(42),10(41),11,13,15,17(40),19(39),20,22,24,26(38),28(37),29,31,33,35-icosaene is sourced from PubChem (CID 177389810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).