6,7,15,16,24,25,33,34-octakis(2-phenylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C96H82N8O8 — CID 155397258

IUPAC6,7,15,16,24,25,33,34-octakis(2-phenylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESc1ccc(CCOc2cc3c(cc2OCCc2ccccc2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc(OCCc6ccccc6)c(OCCc6ccccc6)cc52)-c2cc(OCCc5ccccc5)c(OCCc5ccccc5)cc2-4)c2cc(OCCc4ccccc4)c(OCCc4ccccc4)cc32)cc1
InChIInChI=1S/C96H82N8O8/c1-9-25-65(26-10-1)41-49-105-81-57-73-74(58-82(81)106-50-42-66-27-11-2-12-28-66)90-97-89(73)101-91-75-59-83(107-51-43-67-29-13-3-14-30-67)84(108-52-44-68-31-15-4-16-32-68)60-76(75)93(98-91)103-95-79-63-87(111-55-47-71-37-21-7-22-38-71)88(112-56-48-72-39-23-8-24-40-72)64-80(79)96(100-95)104-94-78-62-86(110-54-46-70-35-19-6-20-36-70)85(61-77(78)92(99-94)102-90)109-53-45-69-33-17-5-18-34-69/h1-40,57-64H,41-56H2,(H2,97,98,99,100,101,102,103,104)
InChIKeyXMPAGCIYUGPFKE-UHFFFAOYSA-N
MW1475.76 g/mol
LogP19.84
Rot. Bonds32

About 6,7,15,16,24,25,33,34-octakis(2-phenylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

6,7,15,16,24,25,33,34-octakis(2-phenylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 155397258) has the molecular formula C96H82N8O8 and a molecular weight of 1475.76 g/mol. Its IUPAC name is 6,7,15,16,24,25,33,34-octakis(2-phenylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

Compound Name6,7,15,16,24,25,33,34-octakis(2-phenylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
PubChem CID155397258
Molecular FormulaC96H82N8O8
Molecular Weight1475.76 g/mol
Exact Mass1474.63
IUPAC Name6,7,15,16,24,25,33,34-octakis(2-phenylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESc1ccc(CCOc2cc3c(cc2OCCc2ccccc2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc(OCCc6ccccc6)c(OCCc6ccccc6)cc52)-c2cc(OCCc5ccccc5)c(OCCc5ccccc5)cc2-4)c2cc(OCCc4ccccc4)c(OCCc4ccccc4)cc32)cc1
InChIInChI=1S/C96H82N8O8/c1-9-25-65(26-10-1)41-49-105-81-57-73-74(58-82(81)106-50-42-66-27-11-2-12-28-66)90-97-89(73)101-91-75-59-83(107-51-43-67-29-13-3-14-30-67)84(108-52-44-68-31-15-4-16-32-68)60-76(75)93(98-91)103-95-79-63-87(111-55-47-71-37-21-7-22-38-71)88(112-56-48-72-39-23-8-24-40-72)64-80(79)96(100-95)104-94-78-62-86(110-54-46-70-35-19-6-20-36-70)85(61-77(78)92(99-94)102-90)109-53-45-69-33-17-5-18-34-69/h1-40,57-64H,41-56H2,(H2,97,98,99,100,101,102,103,104)
InChIKeyXMPAGCIYUGPFKE-UHFFFAOYSA-N
XLogP19.84
TPSA182.76 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001475.76
LogP ≤ 519.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 6,7,15,16,24,25,33,34-octakis(2-phenylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene with MolForge

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Related Compounds

6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 135414339
6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 155135057
6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene
CID 11672595
CID 135081144
CID 135081144
2-[4-[[7,15,16,24,25,33,34-heptakis[4-(2-hydroxyethyl)phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]phenyl]ethanol
CID 177477655
2,15,28,41,54,66,67,68,69,70-decazahexadecacyclo[53.10.1.13,14.116,27.129,40.142,53.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50.056,65.058,63]heptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(69),28,30,32,34,36,38,40,42(67),43,45,47,49,51,53,55(66),56,58,60,62,64-tetratriacontaene
CID 163594324
6,7,15,16,24,25,33,34-octakis(2-methoxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 177405011
24,25-bis[(4-tert-butylphenyl)methoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene
CID 10819553
6,7,15,16,24,25-hexakis(benzylsulfanyl)-33,34-dibutoxy-5,8,14,17,23,26-hexaethyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 177428726
6,7,15,16,24,25,33,34-octakis[2-(4-tert-butylphenyl)ethyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 177458198
6,7-di(propan-2-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 137303744
N-(15,16,24,25,33,34-hexabutoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl)pentanamide
CID 177410984

Frequently Asked Questions

What is the IUPAC name of 6,7,15,16,24,25,33,34-octakis(2-phenylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The IUPAC name of 6,7,15,16,24,25,33,34-octakis(2-phenylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 155397258) is 6,7,15,16,24,25,33,34-octakis(2-phenylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.
What is the SMILES notation for 6,7,15,16,24,25,33,34-octakis(2-phenylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The canonical SMILES for 6,7,15,16,24,25,33,34-octakis(2-phenylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is c1ccc(CCOc2cc3c(cc2OCCc2ccccc2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc(OCCc6ccccc6)c(OCCc6ccccc6)cc52)-c2cc(OCCc5ccccc5)c(OCCc5ccccc5)cc2-4)c2cc(OCCc4ccccc4)c(OCCc4ccccc4)cc32)cc1.
What is the InChIKey of 6,7,15,16,24,25,33,34-octakis(2-phenylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The InChIKey is XMPAGCIYUGPFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H82N8O8/c1-9-25-65(26-10-1)41-49-105-81-57-73-74(58-82(81)106-50-42-66-27-11-2-12-28-66)90-97-89(73)101-91-75-59-83(107-51-43-67-29-13-3-14-30-67)84(108-52-44-68-31-15-4-16-32-68)60-76(75)93(98-91)103-95-79-63-87(111-55-47-71-37-21-7-22-38-71)88(112-56-48-72-39-23-8-24-40-72)64-80(79)96(100-95)104-94-78-62-86(110-54-46-70-35-19-6-20-36-70)85(61-77(78)92(99-94)102-90)109-53-45-69-33-17-5-18-34-69/h1-40,57-64H,41-56H2,(H2,97,98,99,100,101,102,103,104).
What are the key properties of 6,7,15,16,24,25,33,34-octakis(2-phenylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
6,7,15,16,24,25,33,34-octakis(2-phenylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 1475.76 g/mol, XLogP of 19.84, 32 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,15,16,24,25,33,34-octakis(2-phenylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 155397258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).