8,25-bis[2-[bis(2-pyridin-2-ylethyl)amino]ethyl]-36,43-diphenyl-2,5,11,14,19,22,28,31-octaoxa-8,25,35,37,42,44-hexazaoctacyclo[30.14.2.135,44.137,42.015,40.018,39.033,46.036,43]pentaconta-1(46),15(40),16,18(39),32,47-hexaene-49,50-dione

C80H94N12O10 — CID 102188278

About 8,25-bis[2-[bis(2-pyridin-2-ylethyl)amino]ethyl]-36,43-diphenyl-2,5,11,14,19,22,28,31-octaoxa-8,25,35,37,42,44-hexazaoctacyclo[30.14.2.135,44.137,42.015,40.018,39.033,46.036,43]pentaconta-1(46),15(40),16,18(39),32,47-hexaene-49,50-dione

8,25-bis[2-[bis(2-pyridin-2-ylethyl)amino]ethyl]-36,43-diphenyl-2,5,11,14,19,22,28,31-octaoxa-8,25,35,37,42,44-hexazaoctacyclo[30.14.2.135,44.137,42.015,40.018,39.033,46.036,43]pentaconta-1(46),15(40),16,18(39),32,47-hexaene-49,50-dione (PubChem CID 102188278) has the molecular formula C80H94N12O10 and a molecular weight of 1383.71 g/mol. Its IUPAC name is 8,25-bis[2-[bis(2-pyridin-2-ylethyl)amino]ethyl]-36,43-diphenyl-2,5,11,14,19,22,28,31-octaoxa-8,25,35,37,42,44-hexazaoctacyclo[30.14.2.135,44.137,42.015,40.018,39.033,46.036,43]pentaconta-1(46),15(40),16,18(39),32,47-hexaene-49,50-dione.

Molecular Properties

• Compound Name: 8,25-bis[2-[bis(2-pyridin-2-ylethyl)amino]ethyl]-36,43-diphenyl-2,5,11,14,19,22,28,31-octaoxa-8,25,35,37,42,44-hexazaoctacyclo[30.14.2.135,44.137,42.015,40.018,39.033,46.036,43]pentaconta-1(46),15(40),16,18(39),32,47-hexaene-49,50-dione
• PubChem CID: 102188278
• Molecular Formula: C80H94N12O10
• Molecular Weight: 1383.71 g/mol
• Exact Mass: 1382.72
• IUPAC Name: 8,25-bis[2-[bis(2-pyridin-2-ylethyl)amino]ethyl]-36,43-diphenyl-2,5,11,14,19,22,28,31-octaoxa-8,25,35,37,42,44-hexazaoctacyclo[30.14.2.135,44.137,42.015,40.018,39.033,46.036,43]pentaconta-1(46),15(40),16,18(39),32,47-hexaene-49,50-dione
• SMILES: O=C1N2Cc3c4ccc5c3CN1C1(c3ccccc3)N3Cc6c(ccc(c6CN(C3=O)C21c1ccccc1)OCCOCCN(CCN(CCc1ccccn1)CCc1ccccn1)CCOCCO4)OCCOCCN(CCN(CCc1ccccn1)CCc1ccccn1)CCOCCO5
• InChI: InChI=1S/C80H94N12O10/c93-77-89-59-69-71-61-91(77)80(64-17-5-2-6-18-64)79(89,63-15-3-1-4-16-63)90-60-70-72(62-92(80)78(90)94)76-26-24-74(70)100-56-52-96-48-44-87(41-39-85(35-27-65-19-7-11-31-81-65)36-28-66-20-8-12-32-82-66)43-47-95-51-55-99-73(69)23-25-75(71)101-57-53-97-49-45-88(46-50-98-54-58-102-76)42-40-86(37-29-67-21-9-13-33-83-67)38-30-68-22-10-14-34-84-68/h1-26,31-34H,27-30,35-62H2
• InChIKey: QQJNZQXQEIKYJC-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 185.46 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.71
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 8,25-bis[2-[bis(2-pyridin-2-ylethyl)amino]ethyl]-36,43-diphenyl-2,5,11,14,19,22,28,31-octaoxa-8,25,35,37,42,44-hexazaoctacyclo[30.14.2.135,44.137,42.015,40.018,39.033,46.036,43]pentaconta-1(46),15(40),16,18(39),32,47-hexaene-49,50-dione?

The IUPAC name of 8,25-bis[2-[bis(2-pyridin-2-ylethyl)amino]ethyl]-36,43-diphenyl-2,5,11,14,19,22,28,31-octaoxa-8,25,35,37,42,44-hexazaoctacyclo[30.14.2.135,44.137,42.015,40.018,39.033,46.036,43]pentaconta-1(46),15(40),16,18(39),32,47-hexaene-49,50-dione (CID 102188278) is 8,25-bis[2-[bis(2-pyridin-2-ylethyl)amino]ethyl]-36,43-diphenyl-2,5,11,14,19,22,28,31-octaoxa-8,25,35,37,42,44-hexazaoctacyclo[30.14.2.135,44.137,42.015,40.018,39.033,46.036,43]pentaconta-1(46),15(40),16,18(39),32,47-hexaene-49,50-dione.

What is the SMILES notation for 8,25-bis[2-[bis(2-pyridin-2-ylethyl)amino]ethyl]-36,43-diphenyl-2,5,11,14,19,22,28,31-octaoxa-8,25,35,37,42,44-hexazaoctacyclo[30.14.2.135,44.137,42.015,40.018,39.033,46.036,43]pentaconta-1(46),15(40),16,18(39),32,47-hexaene-49,50-dione?

The canonical SMILES for 8,25-bis[2-[bis(2-pyridin-2-ylethyl)amino]ethyl]-36,43-diphenyl-2,5,11,14,19,22,28,31-octaoxa-8,25,35,37,42,44-hexazaoctacyclo[30.14.2.135,44.137,42.015,40.018,39.033,46.036,43]pentaconta-1(46),15(40),16,18(39),32,47-hexaene-49,50-dione is O=C1N2Cc3c4ccc5c3CN1C1(c3ccccc3)N3Cc6c(ccc(c6CN(C3=O)C21c1ccccc1)OCCOCCN(CCN(CCc1ccccn1)CCc1ccccn1)CCOCCO4)OCCOCCN(CCN(CCc1ccccn1)CCc1ccccn1)CCOCCO5.

What is the InChIKey of 8,25-bis[2-[bis(2-pyridin-2-ylethyl)amino]ethyl]-36,43-diphenyl-2,5,11,14,19,22,28,31-octaoxa-8,25,35,37,42,44-hexazaoctacyclo[30.14.2.135,44.137,42.015,40.018,39.033,46.036,43]pentaconta-1(46),15(40),16,18(39),32,47-hexaene-49,50-dione?

The InChIKey is QQJNZQXQEIKYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H94N12O10/c93-77-89-59-69-71-61-91(77)80(64-17-5-2-6-18-64)79(89,63-15-3-1-4-16-63)90-60-70-72(62-92(80)78(90)94)76-26-24-74(70)100-56-52-96-48-44-87(41-39-85(35-27-65-19-7-11-31-81-65)36-28-66-20-8-12-32-82-66)43-47-95-51-55-99-73(69)23-25-75(71)101-57-53-97-49-45-88(46-50-98-54-58-102-76)42-40-86(37-29-67-21-9-13-33-83-67)38-30-68-22-10-14-34-84-68/h1-26,31-34H,27-30,35-62H2.

What are the key properties of 8,25-bis[2-[bis(2-pyridin-2-ylethyl)amino]ethyl]-36,43-diphenyl-2,5,11,14,19,22,28,31-octaoxa-8,25,35,37,42,44-hexazaoctacyclo[30.14.2.135,44.137,42.015,40.018,39.033,46.036,43]pentaconta-1(46),15(40),16,18(39),32,47-hexaene-49,50-dione?

8,25-bis[2-[bis(2-pyridin-2-ylethyl)amino]ethyl]-36,43-diphenyl-2,5,11,14,19,22,28,31-octaoxa-8,25,35,37,42,44-hexazaoctacyclo[30.14.2.135,44.137,42.015,40.018,39.033,46.036,43]pentaconta-1(46),15(40),16,18(39),32,47-hexaene-49,50-dione has a molecular weight of 1383.71 g/mol, XLogP of 8.96, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 8,25-bis[2-[bis(2-pyridin-2-ylethyl)amino]ethyl]-36,43-diphenyl-2,5,11,14,19,22,28,31-octaoxa-8,25,35,37,42,44-hexazaoctacyclo[30.14.2.135,44.137,42.015,40.018,39.033,46.036,43]pentaconta-1(46),15(40),16,18(39),32,47-hexaene-49,50-dione is sourced from PubChem (CID 102188278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).