33,34,41,42-tetrabromo-11,18,30,37-tetrakis(2-octyldodecyl)-3,7,11,18,22,26,30,37-octazaundecacyclo[26.10.2.213,16.02,27.04,25.06,23.08,21.09,14.015,20.032,40.035,39]dotetraconta-1,4,6(23),8,13(42),14,16(41),20,24,27,32,34,39-tridecaene-10,12,17,19,29,31,36,38-octone

C114H170Br4N8O8 — CID 102131337

About 33,34,41,42-tetrabromo-11,18,30,37-tetrakis(2-octyldodecyl)-3,7,11,18,22,26,30,37-octazaundecacyclo[26.10.2.213,16.02,27.04,25.06,23.08,21.09,14.015,20.032,40.035,39]dotetraconta-1,4,6(23),8,13(42),14,16(41),20,24,27,32,34,39-tridecaene-10,12,17,19,29,31,36,38-octone

33,34,41,42-tetrabromo-11,18,30,37-tetrakis(2-octyldodecyl)-3,7,11,18,22,26,30,37-octazaundecacyclo[26.10.2.213,16.02,27.04,25.06,23.08,21.09,14.015,20.032,40.035,39]dotetraconta-1,4,6(23),8,13(42),14,16(41),20,24,27,32,34,39-tridecaene-10,12,17,19,29,31,36,38-octone (PubChem CID 102131337) has the molecular formula C114H170Br4N8O8 and a molecular weight of 2100.28 g/mol. Its IUPAC name is 33,34,41,42-tetrabromo-11,18,30,37-tetrakis(2-octyldodecyl)-3,7,11,18,22,26,30,37-octazaundecacyclo[26.10.2.213,16.02,27.04,25.06,23.08,21.09,14.015,20.032,40.035,39]dotetraconta-1,4,6(23),8,13(42),14,16(41),20,24,27,32,34,39-tridecaene-10,12,17,19,29,31,36,38-octone.

Molecular Properties

• Compound Name: 33,34,41,42-tetrabromo-11,18,30,37-tetrakis(2-octyldodecyl)-3,7,11,18,22,26,30,37-octazaundecacyclo[26.10.2.213,16.02,27.04,25.06,23.08,21.09,14.015,20.032,40.035,39]dotetraconta-1,4,6(23),8,13(42),14,16(41),20,24,27,32,34,39-tridecaene-10,12,17,19,29,31,36,38-octone
• PubChem CID: 102131337
• Molecular Formula: C114H170Br4N8O8
• Molecular Weight: 2100.28 g/mol
• Exact Mass: 2094.99
• IUPAC Name: 33,34,41,42-tetrabromo-11,18,30,37-tetrakis(2-octyldodecyl)-3,7,11,18,22,26,30,37-octazaundecacyclo[26.10.2.213,16.02,27.04,25.06,23.08,21.09,14.015,20.032,40.035,39]dotetraconta-1,4,6(23),8,13(42),14,16(41),20,24,27,32,34,39-tridecaene-10,12,17,19,29,31,36,38-octone
• SMILES: CCCCCCCCCCC(CCCCCCCC)Cn1c(=O)c2c(Br)c(Br)c3c(=O)n(CC(CCCCCCCC)CCCCCCCCCC)c(=O)c4c5[nH]c6cc7[nH]c8c([nH]c7cc6[nH]c5c(c1=O)c2c34)c1c(=O)n(CC(CCCCCCCC)CCCCCCCCCC)c(=O)c2c(Br)c(Br)c3c(=O)n(CC(CCCCCCCC)CCCCCCCCCC)c(=O)c8c3c21
• InChI: InChI=1S/C114H170Br4N8O8/c1-9-17-25-33-41-45-53-61-69-79(65-57-49-37-29-21-13-5)75-123-107(127)91-87-88-92(100(116)99(91)115)108(128)124(76-80(66-58-50-38-30-22-14-6)70-62-54-46-42-34-26-18-10-2)112(132)96(88)104-103(95(87)111(123)131)119-83-73-85-86(74-84(83)120-104)122-106-98-90-89-93(109(129)125(113(133)97(89)105(106)121-85)77-81(67-59-51-39-31-23-15-7)71-63-55-47-43-35-27-19-11-3)101(117)102(118)94(90)110(130)126(114(98)134)78-82(68-60-52-40-32-24-16-8)72-64-56-48-44-36-28-20-12-4/h73-74,79-82,119-122H,9-72,75-78H2,1-8H3
• InChIKey: GBHSOMXCMRBLRN-UHFFFAOYSA-N
• XLogP: 34.13
• TPSA: 219.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 72
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2100.28
LogP ≤ 5	34.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 33,34,41,42-tetrabromo-11,18,30,37-tetrakis(2-octyldodecyl)-3,7,11,18,22,26,30,37-octazaundecacyclo[26.10.2.213,16.02,27.04,25.06,23.08,21.09,14.015,20.032,40.035,39]dotetraconta-1,4,6(23),8,13(42),14,16(41),20,24,27,32,34,39-tridecaene-10,12,17,19,29,31,36,38-octone?

The IUPAC name of 33,34,41,42-tetrabromo-11,18,30,37-tetrakis(2-octyldodecyl)-3,7,11,18,22,26,30,37-octazaundecacyclo[26.10.2.213,16.02,27.04,25.06,23.08,21.09,14.015,20.032,40.035,39]dotetraconta-1,4,6(23),8,13(42),14,16(41),20,24,27,32,34,39-tridecaene-10,12,17,19,29,31,36,38-octone (CID 102131337) is 33,34,41,42-tetrabromo-11,18,30,37-tetrakis(2-octyldodecyl)-3,7,11,18,22,26,30,37-octazaundecacyclo[26.10.2.213,16.02,27.04,25.06,23.08,21.09,14.015,20.032,40.035,39]dotetraconta-1,4,6(23),8,13(42),14,16(41),20,24,27,32,34,39-tridecaene-10,12,17,19,29,31,36,38-octone.

What is the SMILES notation for 33,34,41,42-tetrabromo-11,18,30,37-tetrakis(2-octyldodecyl)-3,7,11,18,22,26,30,37-octazaundecacyclo[26.10.2.213,16.02,27.04,25.06,23.08,21.09,14.015,20.032,40.035,39]dotetraconta-1,4,6(23),8,13(42),14,16(41),20,24,27,32,34,39-tridecaene-10,12,17,19,29,31,36,38-octone?

The canonical SMILES for 33,34,41,42-tetrabromo-11,18,30,37-tetrakis(2-octyldodecyl)-3,7,11,18,22,26,30,37-octazaundecacyclo[26.10.2.213,16.02,27.04,25.06,23.08,21.09,14.015,20.032,40.035,39]dotetraconta-1,4,6(23),8,13(42),14,16(41),20,24,27,32,34,39-tridecaene-10,12,17,19,29,31,36,38-octone is CCCCCCCCCCC(CCCCCCCC)Cn1c(=O)c2c(Br)c(Br)c3c(=O)n(CC(CCCCCCCC)CCCCCCCCCC)c(=O)c4c5[nH]c6cc7[nH]c8c([nH]c7cc6[nH]c5c(c1=O)c2c34)c1c(=O)n(CC(CCCCCCCC)CCCCCCCCCC)c(=O)c2c(Br)c(Br)c3c(=O)n(CC(CCCCCCCC)CCCCCCCCCC)c(=O)c8c3c21.

What is the InChIKey of 33,34,41,42-tetrabromo-11,18,30,37-tetrakis(2-octyldodecyl)-3,7,11,18,22,26,30,37-octazaundecacyclo[26.10.2.213,16.02,27.04,25.06,23.08,21.09,14.015,20.032,40.035,39]dotetraconta-1,4,6(23),8,13(42),14,16(41),20,24,27,32,34,39-tridecaene-10,12,17,19,29,31,36,38-octone?

The InChIKey is GBHSOMXCMRBLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H170Br4N8O8/c1-9-17-25-33-41-45-53-61-69-79(65-57-49-37-29-21-13-5)75-123-107(127)91-87-88-92(100(116)99(91)115)108(128)124(76-80(66-58-50-38-30-22-14-6)70-62-54-46-42-34-26-18-10-2)112(132)96(88)104-103(95(87)111(123)131)119-83-73-85-86(74-84(83)120-104)122-106-98-90-89-93(109(129)125(113(133)97(89)105(106)121-85)77-81(67-59-51-39-31-23-15-7)71-63-55-47-43-35-27-19-11-3)101(117)102(118)94(90)110(130)126(114(98)134)78-82(68-60-52-40-32-24-16-8)72-64-56-48-44-36-28-20-12-4/h73-74,79-82,119-122H,9-72,75-78H2,1-8H3.

What are the key properties of 33,34,41,42-tetrabromo-11,18,30,37-tetrakis(2-octyldodecyl)-3,7,11,18,22,26,30,37-octazaundecacyclo[26.10.2.213,16.02,27.04,25.06,23.08,21.09,14.015,20.032,40.035,39]dotetraconta-1,4,6(23),8,13(42),14,16(41),20,24,27,32,34,39-tridecaene-10,12,17,19,29,31,36,38-octone?

33,34,41,42-tetrabromo-11,18,30,37-tetrakis(2-octyldodecyl)-3,7,11,18,22,26,30,37-octazaundecacyclo[26.10.2.213,16.02,27.04,25.06,23.08,21.09,14.015,20.032,40.035,39]dotetraconta-1,4,6(23),8,13(42),14,16(41),20,24,27,32,34,39-tridecaene-10,12,17,19,29,31,36,38-octone has a molecular weight of 2100.28 g/mol, XLogP of 34.13, 72 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 33,34,41,42-tetrabromo-11,18,30,37-tetrakis(2-octyldodecyl)-3,7,11,18,22,26,30,37-octazaundecacyclo[26.10.2.213,16.02,27.04,25.06,23.08,21.09,14.015,20.032,40.035,39]dotetraconta-1,4,6(23),8,13(42),14,16(41),20,24,27,32,34,39-tridecaene-10,12,17,19,29,31,36,38-octone is sourced from PubChem (CID 102131337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).