11,31-dibenzyl-42,43-diphenyl-5,8,14,17,25,28,34,37-octaoxa-11,31,41,44,50,52-hexazadecacyclo[36.17.2.141,44.04,54.018,48.021,47.024,46.039,55.042,52.043,50]octapentaconta-1(55),2,4(54),18(48),19,21(47),22,24(46),38,56-decaene-51,58-dione

C70H72N6O10 — CID 15074936

About 11,31-dibenzyl-42,43-diphenyl-5,8,14,17,25,28,34,37-octaoxa-11,31,41,44,50,52-hexazadecacyclo[36.17.2.141,44.04,54.018,48.021,47.024,46.039,55.042,52.043,50]octapentaconta-1(55),2,4(54),18(48),19,21(47),22,24(46),38,56-decaene-51,58-dione

11,31-dibenzyl-42,43-diphenyl-5,8,14,17,25,28,34,37-octaoxa-11,31,41,44,50,52-hexazadecacyclo[36.17.2.141,44.04,54.018,48.021,47.024,46.039,55.042,52.043,50]octapentaconta-1(55),2,4(54),18(48),19,21(47),22,24(46),38,56-decaene-51,58-dione (PubChem CID 15074936) has the molecular formula C70H72N6O10 and a molecular weight of 1157.38 g/mol. Its IUPAC name is 11,31-dibenzyl-42,43-diphenyl-5,8,14,17,25,28,34,37-octaoxa-11,31,41,44,50,52-hexazadecacyclo[36.17.2.141,44.04,54.018,48.021,47.024,46.039,55.042,52.043,50]octapentaconta-1(55),2,4(54),18(48),19,21(47),22,24(46),38,56-decaene-51,58-dione.

Molecular Properties

• Compound Name: 11,31-dibenzyl-42,43-diphenyl-5,8,14,17,25,28,34,37-octaoxa-11,31,41,44,50,52-hexazadecacyclo[36.17.2.141,44.04,54.018,48.021,47.024,46.039,55.042,52.043,50]octapentaconta-1(55),2,4(54),18(48),19,21(47),22,24(46),38,56-decaene-51,58-dione
• PubChem CID: 15074936
• Molecular Formula: C70H72N6O10
• Molecular Weight: 1157.38 g/mol
• Exact Mass: 1156.53
• IUPAC Name: 11,31-dibenzyl-42,43-diphenyl-5,8,14,17,25,28,34,37-octaoxa-11,31,41,44,50,52-hexazadecacyclo[36.17.2.141,44.04,54.018,48.021,47.024,46.039,55.042,52.043,50]octapentaconta-1(55),2,4(54),18(48),19,21(47),22,24(46),38,56-decaene-51,58-dione
• SMILES: O=C1N2Cc3c4ccc5ccc6c(c35)CN3C(=O)N5Cc7c(ccc8ccc(c(c78)CN1C5(c1ccccc1)C23c1ccccc1)OCCOCCN(Cc1ccccc1)CCOCCO4)OCCOCCN(Cc1ccccc1)CCOCCO6
• InChI: InChI=1S/C70H72N6O10/c77-67-73-47-57-61-25-21-53-23-27-63-59(65(53)57)49-75-68(78)76-50-60-64(86-44-40-82-36-32-72(31-35-81-39-43-85-63)46-52-15-7-2-8-16-52)28-24-54-22-26-62(84-42-38-80-34-30-71(29-33-79-37-41-83-61)45-51-13-5-1-6-14-51)58(66(54)60)48-74(67)70(76,56-19-11-4-12-20-56)69(73,75)55-17-9-3-10-18-55/h1-28H,29-50H2
• InChIKey: YRIRJKBQSMLYKH-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 127.42 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.38
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 11,31-dibenzyl-42,43-diphenyl-5,8,14,17,25,28,34,37-octaoxa-11,31,41,44,50,52-hexazadecacyclo[36.17.2.141,44.04,54.018,48.021,47.024,46.039,55.042,52.043,50]octapentaconta-1(55),2,4(54),18(48),19,21(47),22,24(46),38,56-decaene-51,58-dione?

The IUPAC name of 11,31-dibenzyl-42,43-diphenyl-5,8,14,17,25,28,34,37-octaoxa-11,31,41,44,50,52-hexazadecacyclo[36.17.2.141,44.04,54.018,48.021,47.024,46.039,55.042,52.043,50]octapentaconta-1(55),2,4(54),18(48),19,21(47),22,24(46),38,56-decaene-51,58-dione (CID 15074936) is 11,31-dibenzyl-42,43-diphenyl-5,8,14,17,25,28,34,37-octaoxa-11,31,41,44,50,52-hexazadecacyclo[36.17.2.141,44.04,54.018,48.021,47.024,46.039,55.042,52.043,50]octapentaconta-1(55),2,4(54),18(48),19,21(47),22,24(46),38,56-decaene-51,58-dione.

What is the SMILES notation for 11,31-dibenzyl-42,43-diphenyl-5,8,14,17,25,28,34,37-octaoxa-11,31,41,44,50,52-hexazadecacyclo[36.17.2.141,44.04,54.018,48.021,47.024,46.039,55.042,52.043,50]octapentaconta-1(55),2,4(54),18(48),19,21(47),22,24(46),38,56-decaene-51,58-dione?

The canonical SMILES for 11,31-dibenzyl-42,43-diphenyl-5,8,14,17,25,28,34,37-octaoxa-11,31,41,44,50,52-hexazadecacyclo[36.17.2.141,44.04,54.018,48.021,47.024,46.039,55.042,52.043,50]octapentaconta-1(55),2,4(54),18(48),19,21(47),22,24(46),38,56-decaene-51,58-dione is O=C1N2Cc3c4ccc5ccc6c(c35)CN3C(=O)N5Cc7c(ccc8ccc(c(c78)CN1C5(c1ccccc1)C23c1ccccc1)OCCOCCN(Cc1ccccc1)CCOCCO4)OCCOCCN(Cc1ccccc1)CCOCCO6.

What is the InChIKey of 11,31-dibenzyl-42,43-diphenyl-5,8,14,17,25,28,34,37-octaoxa-11,31,41,44,50,52-hexazadecacyclo[36.17.2.141,44.04,54.018,48.021,47.024,46.039,55.042,52.043,50]octapentaconta-1(55),2,4(54),18(48),19,21(47),22,24(46),38,56-decaene-51,58-dione?

The InChIKey is YRIRJKBQSMLYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H72N6O10/c77-67-73-47-57-61-25-21-53-23-27-63-59(65(53)57)49-75-68(78)76-50-60-64(86-44-40-82-36-32-72(31-35-81-39-43-85-63)46-52-15-7-2-8-16-52)28-24-54-22-26-62(84-42-38-80-34-30-71(29-33-79-37-41-83-61)45-51-13-5-1-6-14-51)58(66(54)60)48-74(67)70(76,56-19-11-4-12-20-56)69(73,75)55-17-9-3-10-18-55/h1-28H,29-50H2.

What are the key properties of 11,31-dibenzyl-42,43-diphenyl-5,8,14,17,25,28,34,37-octaoxa-11,31,41,44,50,52-hexazadecacyclo[36.17.2.141,44.04,54.018,48.021,47.024,46.039,55.042,52.043,50]octapentaconta-1(55),2,4(54),18(48),19,21(47),22,24(46),38,56-decaene-51,58-dione?

11,31-dibenzyl-42,43-diphenyl-5,8,14,17,25,28,34,37-octaoxa-11,31,41,44,50,52-hexazadecacyclo[36.17.2.141,44.04,54.018,48.021,47.024,46.039,55.042,52.043,50]octapentaconta-1(55),2,4(54),18(48),19,21(47),22,24(46),38,56-decaene-51,58-dione has a molecular weight of 1157.38 g/mol, XLogP of 10.51, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 11,31-dibenzyl-42,43-diphenyl-5,8,14,17,25,28,34,37-octaoxa-11,31,41,44,50,52-hexazadecacyclo[36.17.2.141,44.04,54.018,48.021,47.024,46.039,55.042,52.043,50]octapentaconta-1(55),2,4(54),18(48),19,21(47),22,24(46),38,56-decaene-51,58-dione is sourced from PubChem (CID 15074936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).