6,29-dibromo-10,22,33,45-tetra(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3,5,7,12(54),13,15(40),16,18(27),19(24),20(53),25,28,30,35,37,39(52),42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone

C94H102Br2N4O8 — CID 129303744

About 6,29-dibromo-10,22,33,45-tetra(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3,5,7,12(54),13,15(40),16,18(27),19(24),20(53),25,28,30,35,37,39(52),42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone

6,29-dibromo-10,22,33,45-tetra(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3,5,7,12(54),13,15(40),16,18(27),19(24),20(53),25,28,30,35,37,39(52),42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone (PubChem CID 129303744) has the molecular formula C94H102Br2N4O8 and a molecular weight of 1575.68 g/mol. Its IUPAC name is 6,29-dibromo-10,22,33,45-tetra(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3,5,7,12(54),13,15(40),16,18(27),19(24),20(53),25,28,30,35,37,39(52),42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone.

Molecular Properties

• Compound Name: 6,29-dibromo-10,22,33,45-tetra(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3,5,7,12(54),13,15(40),16,18(27),19(24),20(53),25,28,30,35,37,39(52),42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone
• PubChem CID: 129303744
• Molecular Formula: C94H102Br2N4O8
• Molecular Weight: 1575.68 g/mol
• Exact Mass: 1572.61
• IUPAC Name: 6,29-dibromo-10,22,33,45-tetra(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3,5,7,12(54),13,15(40),16,18(27),19(24),20(53),25,28,30,35,37,39(52),42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone
• SMILES: CCCCCCCCCCCn1c(=O)c2ccc3c4c(Br)cc5c(=O)n(CCCCCCCCCCC)c(=O)c6cc7c8c9cc%10c(=O)n(CCCCCCCCCCC)c(=O)c%11ccc%12c%13c(Br)cc%14c(=O)n(CCCCCCCCCCC)c(=O)c%15cc(c8c8cc(c1=O)c2c3c8c7c4c56)c(c9c%12c%11%10)c%13c%14%15
• InChI: InChI=1S/C94H102Br2N4O8/c1-5-9-13-17-21-25-29-33-37-45-97-87(101)57-43-41-55-77-69(95)53-67-75-66(92(106)100(93(67)107)48-40-36-32-28-24-20-16-12-8-4)52-62-74-60-50-64-72-58(88(102)98(90(64)104)46-38-34-30-26-22-18-14-10-6-2)44-42-56-78-70(96)54-68-76-65(91(105)99(94(68)108)47-39-35-31-27-23-19-15-11-7-3)51-61(84(86(76)78)82(60)80(56)72)73(74)59-49-63(89(97)103)71(57)79(55)81(59)83(62)85(75)77/h41-44,49-54H,5-40,45-48H2,1-4H3
• InChIKey: QIJKJIJQTVGKQQ-UHFFFAOYSA-N
• XLogP: 24.22
• TPSA: 156.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 40
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1575.68
LogP ≤ 5	24.22
H-Bond Donors ≤ 5	0
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 6,29-dibromo-10,22,33,45-tetra(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3,5,7,12(54),13,15(40),16,18(27),19(24),20(53),25,28,30,35,37,39(52),42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone?

The IUPAC name of 6,29-dibromo-10,22,33,45-tetra(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3,5,7,12(54),13,15(40),16,18(27),19(24),20(53),25,28,30,35,37,39(52),42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone (CID 129303744) is 6,29-dibromo-10,22,33,45-tetra(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3,5,7,12(54),13,15(40),16,18(27),19(24),20(53),25,28,30,35,37,39(52),42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone.

What is the SMILES notation for 6,29-dibromo-10,22,33,45-tetra(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3,5,7,12(54),13,15(40),16,18(27),19(24),20(53),25,28,30,35,37,39(52),42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone?

The canonical SMILES for 6,29-dibromo-10,22,33,45-tetra(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3,5,7,12(54),13,15(40),16,18(27),19(24),20(53),25,28,30,35,37,39(52),42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone is CCCCCCCCCCCn1c(=O)c2ccc3c4c(Br)cc5c(=O)n(CCCCCCCCCCC)c(=O)c6cc7c8c9cc%10c(=O)n(CCCCCCCCCCC)c(=O)c%11ccc%12c%13c(Br)cc%14c(=O)n(CCCCCCCCCCC)c(=O)c%15cc(c8c8cc(c1=O)c2c3c8c7c4c56)c(c9c%12c%11%10)c%13c%14%15.

What is the InChIKey of 6,29-dibromo-10,22,33,45-tetra(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3,5,7,12(54),13,15(40),16,18(27),19(24),20(53),25,28,30,35,37,39(52),42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone?

The InChIKey is QIJKJIJQTVGKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H102Br2N4O8/c1-5-9-13-17-21-25-29-33-37-45-97-87(101)57-43-41-55-77-69(95)53-67-75-66(92(106)100(93(67)107)48-40-36-32-28-24-20-16-12-8-4)52-62-74-60-50-64-72-58(88(102)98(90(64)104)46-38-34-30-26-22-18-14-10-6-2)44-42-56-78-70(96)54-68-76-65(91(105)99(94(68)108)47-39-35-31-27-23-19-15-11-7-3)51-61(84(86(76)78)82(60)80(56)72)73(74)59-49-63(89(97)103)71(57)79(55)81(59)83(62)85(75)77/h41-44,49-54H,5-40,45-48H2,1-4H3.

What are the key properties of 6,29-dibromo-10,22,33,45-tetra(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3,5,7,12(54),13,15(40),16,18(27),19(24),20(53),25,28,30,35,37,39(52),42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone?

6,29-dibromo-10,22,33,45-tetra(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3,5,7,12(54),13,15(40),16,18(27),19(24),20(53),25,28,30,35,37,39(52),42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone has a molecular weight of 1575.68 g/mol, XLogP of 24.22, 40 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6,29-dibromo-10,22,33,45-tetra(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3,5,7,12(54),13,15(40),16,18(27),19(24),20(53),25,28,30,35,37,39(52),42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone is sourced from PubChem (CID 129303744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).