11,12,35,36-tetrabromo-50,51-diphenyl-2,5,8,15,18,21,26,29,32,39,42,45-dodecaoxa-49,52,57,59-tetrazadecacyclo[44.15.2.149,52.09,14.022,55.025,54.033,38.047,61.050,59.051,57]tetrahexaconta-1(61),9,11,13,22(55),23,25(54),33,35,37,46,62-dodecaene-58,64-dione

C60H58Br4N4O14 — CID 5465257

About 11,12,35,36-tetrabromo-50,51-diphenyl-2,5,8,15,18,21,26,29,32,39,42,45-dodecaoxa-49,52,57,59-tetrazadecacyclo[44.15.2.149,52.09,14.022,55.025,54.033,38.047,61.050,59.051,57]tetrahexaconta-1(61),9,11,13,22(55),23,25(54),33,35,37,46,62-dodecaene-58,64-dione

11,12,35,36-tetrabromo-50,51-diphenyl-2,5,8,15,18,21,26,29,32,39,42,45-dodecaoxa-49,52,57,59-tetrazadecacyclo[44.15.2.149,52.09,14.022,55.025,54.033,38.047,61.050,59.051,57]tetrahexaconta-1(61),9,11,13,22(55),23,25(54),33,35,37,46,62-dodecaene-58,64-dione (PubChem CID 5465257) has the molecular formula C60H58Br4N4O14 and a molecular weight of 1378.75 g/mol. Its IUPAC name is 11,12,35,36-tetrabromo-50,51-diphenyl-2,5,8,15,18,21,26,29,32,39,42,45-dodecaoxa-49,52,57,59-tetrazadecacyclo[44.15.2.149,52.09,14.022,55.025,54.033,38.047,61.050,59.051,57]tetrahexaconta-1(61),9,11,13,22(55),23,25(54),33,35,37,46,62-dodecaene-58,64-dione.

Molecular Properties

• Compound Name: 11,12,35,36-tetrabromo-50,51-diphenyl-2,5,8,15,18,21,26,29,32,39,42,45-dodecaoxa-49,52,57,59-tetrazadecacyclo[44.15.2.149,52.09,14.022,55.025,54.033,38.047,61.050,59.051,57]tetrahexaconta-1(61),9,11,13,22(55),23,25(54),33,35,37,46,62-dodecaene-58,64-dione
• PubChem CID: 5465257
• Molecular Formula: C60H58Br4N4O14
• Molecular Weight: 1378.75 g/mol
• Exact Mass: 1374.07
• IUPAC Name: 11,12,35,36-tetrabromo-50,51-diphenyl-2,5,8,15,18,21,26,29,32,39,42,45-dodecaoxa-49,52,57,59-tetrazadecacyclo[44.15.2.149,52.09,14.022,55.025,54.033,38.047,61.050,59.051,57]tetrahexaconta-1(61),9,11,13,22(55),23,25(54),33,35,37,46,62-dodecaene-58,64-dione
• SMILES: O=C1N2Cc3c4ccc5c3CN3C(=O)N6Cc7c(ccc(c7CN1C6(c1ccccc1)C23c1ccccc1)OCCOCCOc1cc(Br)c(Br)cc1OCCOCCO4)OCCOCCOc1cc(Br)c(Br)cc1OCCOCCO5
• InChI: InChI=1S/C60H58Br4N4O14/c61-45-31-53-55(33-47(45)63)81-29-21-73-17-25-77-51-13-14-52-44-38-68-58(70)66-36-42-41(35-65-57(69)67(37-43(44)51)60(68,40-9-5-2-6-10-40)59(65,66)39-7-3-1-4-8-39)49(75-23-15-71-19-27-79-53)11-12-50(42)76-24-16-72-20-28-80-54-32-46(62)48(64)34-56(54)82-30-22-74-18-26-78-52/h1-14,31-34H,15-30,35-38H2
• InChIKey: OHZFWTLYXKEHMK-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 157.86 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1378.75
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 11,12,35,36-tetrabromo-50,51-diphenyl-2,5,8,15,18,21,26,29,32,39,42,45-dodecaoxa-49,52,57,59-tetrazadecacyclo[44.15.2.149,52.09,14.022,55.025,54.033,38.047,61.050,59.051,57]tetrahexaconta-1(61),9,11,13,22(55),23,25(54),33,35,37,46,62-dodecaene-58,64-dione?

The IUPAC name of 11,12,35,36-tetrabromo-50,51-diphenyl-2,5,8,15,18,21,26,29,32,39,42,45-dodecaoxa-49,52,57,59-tetrazadecacyclo[44.15.2.149,52.09,14.022,55.025,54.033,38.047,61.050,59.051,57]tetrahexaconta-1(61),9,11,13,22(55),23,25(54),33,35,37,46,62-dodecaene-58,64-dione (CID 5465257) is 11,12,35,36-tetrabromo-50,51-diphenyl-2,5,8,15,18,21,26,29,32,39,42,45-dodecaoxa-49,52,57,59-tetrazadecacyclo[44.15.2.149,52.09,14.022,55.025,54.033,38.047,61.050,59.051,57]tetrahexaconta-1(61),9,11,13,22(55),23,25(54),33,35,37,46,62-dodecaene-58,64-dione.

What is the SMILES notation for 11,12,35,36-tetrabromo-50,51-diphenyl-2,5,8,15,18,21,26,29,32,39,42,45-dodecaoxa-49,52,57,59-tetrazadecacyclo[44.15.2.149,52.09,14.022,55.025,54.033,38.047,61.050,59.051,57]tetrahexaconta-1(61),9,11,13,22(55),23,25(54),33,35,37,46,62-dodecaene-58,64-dione?

The canonical SMILES for 11,12,35,36-tetrabromo-50,51-diphenyl-2,5,8,15,18,21,26,29,32,39,42,45-dodecaoxa-49,52,57,59-tetrazadecacyclo[44.15.2.149,52.09,14.022,55.025,54.033,38.047,61.050,59.051,57]tetrahexaconta-1(61),9,11,13,22(55),23,25(54),33,35,37,46,62-dodecaene-58,64-dione is O=C1N2Cc3c4ccc5c3CN3C(=O)N6Cc7c(ccc(c7CN1C6(c1ccccc1)C23c1ccccc1)OCCOCCOc1cc(Br)c(Br)cc1OCCOCCO4)OCCOCCOc1cc(Br)c(Br)cc1OCCOCCO5.

What is the InChIKey of 11,12,35,36-tetrabromo-50,51-diphenyl-2,5,8,15,18,21,26,29,32,39,42,45-dodecaoxa-49,52,57,59-tetrazadecacyclo[44.15.2.149,52.09,14.022,55.025,54.033,38.047,61.050,59.051,57]tetrahexaconta-1(61),9,11,13,22(55),23,25(54),33,35,37,46,62-dodecaene-58,64-dione?

The InChIKey is OHZFWTLYXKEHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H58Br4N4O14/c61-45-31-53-55(33-47(45)63)81-29-21-73-17-25-77-51-13-14-52-44-38-68-58(70)66-36-42-41(35-65-57(69)67(37-43(44)51)60(68,40-9-5-2-6-10-40)59(65,66)39-7-3-1-4-8-39)49(75-23-15-71-19-27-79-53)11-12-50(42)76-24-16-72-20-28-80-54-32-46(62)48(64)34-56(54)82-30-22-74-18-26-78-52/h1-14,31-34H,15-30,35-38H2.

What are the key properties of 11,12,35,36-tetrabromo-50,51-diphenyl-2,5,8,15,18,21,26,29,32,39,42,45-dodecaoxa-49,52,57,59-tetrazadecacyclo[44.15.2.149,52.09,14.022,55.025,54.033,38.047,61.050,59.051,57]tetrahexaconta-1(61),9,11,13,22(55),23,25(54),33,35,37,46,62-dodecaene-58,64-dione?

11,12,35,36-tetrabromo-50,51-diphenyl-2,5,8,15,18,21,26,29,32,39,42,45-dodecaoxa-49,52,57,59-tetrazadecacyclo[44.15.2.149,52.09,14.022,55.025,54.033,38.047,61.050,59.051,57]tetrahexaconta-1(61),9,11,13,22(55),23,25(54),33,35,37,46,62-dodecaene-58,64-dione has a molecular weight of 1378.75 g/mol, XLogP of 11.17, 2 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 11,12,35,36-tetrabromo-50,51-diphenyl-2,5,8,15,18,21,26,29,32,39,42,45-dodecaoxa-49,52,57,59-tetrazadecacyclo[44.15.2.149,52.09,14.022,55.025,54.033,38.047,61.050,59.051,57]tetrahexaconta-1(61),9,11,13,22(55),23,25(54),33,35,37,46,62-dodecaene-58,64-dione is sourced from PubChem (CID 5465257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).