6-bromo-10,22-di(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),13,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone

C72H59BrN4O8 — CID 129303731

About 6-bromo-10,22-di(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),13,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone

6-bromo-10,22-di(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),13,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone (PubChem CID 129303731) has the molecular formula C72H59BrN4O8 and a molecular weight of 1188.19 g/mol. Its IUPAC name is 6-bromo-10,22-di(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),13,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone.

Molecular Properties

• Compound Name: 6-bromo-10,22-di(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),13,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone
• PubChem CID: 129303731
• Molecular Formula: C72H59BrN4O8
• Molecular Weight: 1188.19 g/mol
• Exact Mass: 1186.35
• IUPAC Name: 6-bromo-10,22-di(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),13,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone
• SMILES: CCCCCCCCCCCn1c(=O)c2ccc3c4ccc5c(=O)[nH]c(=O)c6cc7c8c9cc%10c(=O)[nH]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/C72H59BrN4O8/c1-3-5-7-9-11-13-15-17-19-27-76-69(82)39-26-22-35-34-21-24-37-50-44(67(80)74-65(37)78)29-40-53-41-30-45-51-38(66(79)75-68(45)81)25-23-36-56-49(73)33-48-55-47(71(84)77(72(48)85)28-20-18-16-14-12-10-8-6-4-2)32-43(63(64(55)56)62(41)59(36)51)54(53)42-31-46(70(76)83)52(39)58(35)61(42)60(40)57(34)50/h21-26,29-33H,3-20,27-28H2,1-2H3,(H,74,78,80)(H,75,79,81)
• InChIKey: HOAYSFRBRQVNFN-UHFFFAOYSA-N
• XLogP: 15.45
• TPSA: 178.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1188.19
LogP ≤ 5	15.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-bromo-10,22-di(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),13,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone?

The IUPAC name of 6-bromo-10,22-di(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),13,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone (CID 129303731) is 6-bromo-10,22-di(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),13,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone.

What is the SMILES notation for 6-bromo-10,22-di(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),13,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone?

The canonical SMILES for 6-bromo-10,22-di(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),13,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone is CCCCCCCCCCCn1c(=O)c2ccc3c4ccc5c(=O)[nH]c(=O)c6cc7c8c9cc%10c(=O)[nH]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-bromo-10,22-di(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),13,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone?

The InChIKey is HOAYSFRBRQVNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H59BrN4O8/c1-3-5-7-9-11-13-15-17-19-27-76-69(82)39-26-22-35-34-21-24-37-50-44(67(80)74-65(37)78)29-40-53-41-30-45-51-38(66(79)75-68(45)81)25-23-36-56-49(73)33-48-55-47(71(84)77(72(48)85)28-20-18-16-14-12-10-8-6-4-2)32-43(63(64(55)56)62(41)59(36)51)54(53)42-31-46(70(76)83)52(39)58(35)61(42)60(40)57(34)50/h21-26,29-33H,3-20,27-28H2,1-2H3,(H,74,78,80)(H,75,79,81).

What are the key properties of 6-bromo-10,22-di(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),13,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone?

6-bromo-10,22-di(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),13,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone has a molecular weight of 1188.19 g/mol, XLogP of 15.45, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-10,22-di(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),13,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone is sourced from PubChem (CID 129303731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).