59,67-diethyl-22,45,59,67-tetraza-19,48-diazoniatridecacyclo[48.2.2.214,17.224,27.240,43.13,7.16,9.18,12.119,22.129,33.132,35.134,38.145,48]octahexaconta-1(52),3(68),4,6,8,10,12(66),14(65),15,17(64),19(63),20,24(62),25,27(61),29(60),30,32,34,36,38(58),40,42,46,48(55),50,53,56-octacosaene-2,13,28,39-tetrone dibromide

C66H52Br2N6O4 — CID 44578347

About 59,67-diethyl-22,45,59,67-tetraza-19,48-diazoniatridecacyclo[48.2.2.214,17.224,27.240,43.13,7.16,9.18,12.119,22.129,33.132,35.134,38.145,48]octahexaconta-1(52),3(68),4,6,8,10,12(66),14(65),15,17(64),19(63),20,24(62),25,27(61),29(60),30,32,34,36,38(58),40,42,46,48(55),50,53,56-octacosaene-2,13,28,39-tetrone dibromide

59,67-diethyl-22,45,59,67-tetraza-19,48-diazoniatridecacyclo[48.2.2.214,17.224,27.240,43.13,7.16,9.18,12.119,22.129,33.132,35.134,38.145,48]octahexaconta-1(52),3(68),4,6,8,10,12(66),14(65),15,17(64),19(63),20,24(62),25,27(61),29(60),30,32,34,36,38(58),40,42,46,48(55),50,53,56-octacosaene-2,13,28,39-tetrone dibromide (PubChem CID 44578347) has the molecular formula C66H52Br2N6O4 and a molecular weight of 1152.99 g/mol. Its IUPAC name is 59,67-diethyl-22,45,59,67-tetraza-19,48-diazoniatridecacyclo[48.2.2.214,17.224,27.240,43.13,7.16,9.18,12.119,22.129,33.132,35.134,38.145,48]octahexaconta-1(52),3(68),4,6,8,10,12(66),14(65),15,17(64),19(63),20,24(62),25,27(61),29(60),30,32,34,36,38(58),40,42,46,48(55),50,53,56-octacosaene-2,13,28,39-tetrone dibromide.

Molecular Properties

• Compound Name: 59,67-diethyl-22,45,59,67-tetraza-19,48-diazoniatridecacyclo[48.2.2.214,17.224,27.240,43.13,7.16,9.18,12.119,22.129,33.132,35.134,38.145,48]octahexaconta-1(52),3(68),4,6,8,10,12(66),14(65),15,17(64),19(63),20,24(62),25,27(61),29(60),30,32,34,36,38(58),40,42,46,48(55),50,53,56-octacosaene-2,13,28,39-tetrone dibromide
• PubChem CID: 44578347
• Molecular Formula: C66H52Br2N6O4
• Molecular Weight: 1152.99 g/mol
• Exact Mass: 1150.24
• IUPAC Name: 59,67-diethyl-22,45,59,67-tetraza-19,48-diazoniatridecacyclo[48.2.2.214,17.224,27.240,43.13,7.16,9.18,12.119,22.129,33.132,35.134,38.145,48]octahexaconta-1(52),3(68),4,6,8,10,12(66),14(65),15,17(64),19(63),20,24(62),25,27(61),29(60),30,32,34,36,38(58),40,42,46,48(55),50,53,56-octacosaene-2,13,28,39-tetrone dibromide
• SMILES: CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1cc[n+](c1)Cc1ccc(cc1)C(=O)c1ccc2c(c1)c1cc(ccc1n2CC)C(=O)c1ccc(cc1)C[n+]1ccn(c1)Cc1ccc(cc1)C3=O.[Br-].[Br-]
• InChI: InChI=1S/C66H52N6O4.2BrH/c1-3-71-59-25-21-51-33-55(59)56-34-52(22-26-60(56)71)64(74)48-15-7-44(8-16-48)38-68-30-32-70(42-68)40-46-11-19-50(20-12-46)66(76)54-24-28-62-58(36-54)57-35-53(23-27-61(57)72(62)4-2)65(75)49-17-9-45(10-18-49)39-69-31-29-67(41-69)37-43-5-13-47(14-6-43)63(51)73;;/h5-36,41-42H,3-4,37-40H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: QDTSKIPNJMOOOD-UHFFFAOYSA-L
• XLogP: 5.56
• TPSA: 95.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1152.99
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 59,67-diethyl-22,45,59,67-tetraza-19,48-diazoniatridecacyclo[48.2.2.214,17.224,27.240,43.13,7.16,9.18,12.119,22.129,33.132,35.134,38.145,48]octahexaconta-1(52),3(68),4,6,8,10,12(66),14(65),15,17(64),19(63),20,24(62),25,27(61),29(60),30,32,34,36,38(58),40,42,46,48(55),50,53,56-octacosaene-2,13,28,39-tetrone dibromide?

The IUPAC name of 59,67-diethyl-22,45,59,67-tetraza-19,48-diazoniatridecacyclo[48.2.2.214,17.224,27.240,43.13,7.16,9.18,12.119,22.129,33.132,35.134,38.145,48]octahexaconta-1(52),3(68),4,6,8,10,12(66),14(65),15,17(64),19(63),20,24(62),25,27(61),29(60),30,32,34,36,38(58),40,42,46,48(55),50,53,56-octacosaene-2,13,28,39-tetrone dibromide (CID 44578347) is 59,67-diethyl-22,45,59,67-tetraza-19,48-diazoniatridecacyclo[48.2.2.214,17.224,27.240,43.13,7.16,9.18,12.119,22.129,33.132,35.134,38.145,48]octahexaconta-1(52),3(68),4,6,8,10,12(66),14(65),15,17(64),19(63),20,24(62),25,27(61),29(60),30,32,34,36,38(58),40,42,46,48(55),50,53,56-octacosaene-2,13,28,39-tetrone dibromide.

What is the SMILES notation for 59,67-diethyl-22,45,59,67-tetraza-19,48-diazoniatridecacyclo[48.2.2.214,17.224,27.240,43.13,7.16,9.18,12.119,22.129,33.132,35.134,38.145,48]octahexaconta-1(52),3(68),4,6,8,10,12(66),14(65),15,17(64),19(63),20,24(62),25,27(61),29(60),30,32,34,36,38(58),40,42,46,48(55),50,53,56-octacosaene-2,13,28,39-tetrone dibromide?

The canonical SMILES for 59,67-diethyl-22,45,59,67-tetraza-19,48-diazoniatridecacyclo[48.2.2.214,17.224,27.240,43.13,7.16,9.18,12.119,22.129,33.132,35.134,38.145,48]octahexaconta-1(52),3(68),4,6,8,10,12(66),14(65),15,17(64),19(63),20,24(62),25,27(61),29(60),30,32,34,36,38(58),40,42,46,48(55),50,53,56-octacosaene-2,13,28,39-tetrone dibromide is CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1cc[n+](c1)Cc1ccc(cc1)C(=O)c1ccc2c(c1)c1cc(ccc1n2CC)C(=O)c1ccc(cc1)C[n+]1ccn(c1)Cc1ccc(cc1)C3=O.[Br-].[Br-].

What is the InChIKey of 59,67-diethyl-22,45,59,67-tetraza-19,48-diazoniatridecacyclo[48.2.2.214,17.224,27.240,43.13,7.16,9.18,12.119,22.129,33.132,35.134,38.145,48]octahexaconta-1(52),3(68),4,6,8,10,12(66),14(65),15,17(64),19(63),20,24(62),25,27(61),29(60),30,32,34,36,38(58),40,42,46,48(55),50,53,56-octacosaene-2,13,28,39-tetrone dibromide?

The InChIKey is QDTSKIPNJMOOOD-UHFFFAOYSA-L. The full InChI is InChI=1S/C66H52N6O4.2BrH/c1-3-71-59-25-21-51-33-55(59)56-34-52(22-26-60(56)71)64(74)48-15-7-44(8-16-48)38-68-30-32-70(42-68)40-46-11-19-50(20-12-46)66(76)54-24-28-62-58(36-54)57-35-53(23-27-61(57)72(62)4-2)65(75)49-17-9-45(10-18-49)39-69-31-29-67(41-69)37-43-5-13-47(14-6-43)63(51)73;;/h5-36,41-42H,3-4,37-40H2,1-2H3;2*1H/q+2;;/p-2.

What are the key properties of 59,67-diethyl-22,45,59,67-tetraza-19,48-diazoniatridecacyclo[48.2.2.214,17.224,27.240,43.13,7.16,9.18,12.119,22.129,33.132,35.134,38.145,48]octahexaconta-1(52),3(68),4,6,8,10,12(66),14(65),15,17(64),19(63),20,24(62),25,27(61),29(60),30,32,34,36,38(58),40,42,46,48(55),50,53,56-octacosaene-2,13,28,39-tetrone dibromide?

59,67-diethyl-22,45,59,67-tetraza-19,48-diazoniatridecacyclo[48.2.2.214,17.224,27.240,43.13,7.16,9.18,12.119,22.129,33.132,35.134,38.145,48]octahexaconta-1(52),3(68),4,6,8,10,12(66),14(65),15,17(64),19(63),20,24(62),25,27(61),29(60),30,32,34,36,38(58),40,42,46,48(55),50,53,56-octacosaene-2,13,28,39-tetrone dibromide has a molecular weight of 1152.99 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 59,67-diethyl-22,45,59,67-tetraza-19,48-diazoniatridecacyclo[48.2.2.214,17.224,27.240,43.13,7.16,9.18,12.119,22.129,33.132,35.134,38.145,48]octahexaconta-1(52),3(68),4,6,8,10,12(66),14(65),15,17(64),19(63),20,24(62),25,27(61),29(60),30,32,34,36,38(58),40,42,46,48(55),50,53,56-octacosaene-2,13,28,39-tetrone dibromide is sourced from PubChem (CID 44578347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).