5,8,14,17,23,26,32,35-octaethoxy-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

C48H50N8O8 — CID 135704012

IUPAC5,8,14,17,23,26,32,35-octaethoxy-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
SMILESCCOc1ccc(OCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(OCC)ccc(OCC)c41)-c1c(OCC)ccc(OCC)c1-3)c1c(OCC)ccc(OCC)c21
InChIInChI=1S/C48H50N8O8/c1-9-57-25-17-18-26(58-10-2)34-33(25)41-49-42(34)54-44-37-29(61-13-5)21-22-30(62-14-6)38(37)46(51-44)56-48-40-32(64-16-8)24-23-31(63-15-7)39(40)47(52-48)55-45-36-28(60-12-4)20-19-27(59-11-3)35(36)43(50-45)53-41/h17-24H,9-16H2,1-8H3,(H2,49,50,51,52,53,54,55,56)
InChIKeyPCUJOFBWLSXCHH-UHFFFAOYSA-N
MW866.98 g/mol
LogP10.06
Rot. Bonds16

About 5,8,14,17,23,26,32,35-octaethoxy-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

5,8,14,17,23,26,32,35-octaethoxy-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 135704012) has the molecular formula C48H50N8O8 and a molecular weight of 866.98 g/mol. Its IUPAC name is 5,8,14,17,23,26,32,35-octaethoxy-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 Name5,8,14,17,23,26,32,35-octaethoxy-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 CID135704012
Molecular FormulaC48H50N8O8
Molecular Weight866.98 g/mol
Exact Mass866.38
IUPAC Name5,8,14,17,23,26,32,35-octaethoxy-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
SMILESCCOc1ccc(OCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(OCC)ccc(OCC)c41)-c1c(OCC)ccc(OCC)c1-3)c1c(OCC)ccc(OCC)c21
InChIInChI=1S/C48H50N8O8/c1-9-57-25-17-18-26(58-10-2)34-33(25)41-49-42(34)54-44-37-29(61-13-5)21-22-30(62-14-6)38(37)46(51-44)56-48-40-32(64-16-8)24-23-31(63-15-7)39(40)47(52-48)55-45-36-28(60-12-4)20-19-27(59-11-3)35(36)43(50-45)53-41/h17-24H,9-16H2,1-8H3,(H2,49,50,51,52,53,54,55,56)
InChIKeyPCUJOFBWLSXCHH-UHFFFAOYSA-N
XLogP10.06
TPSA182.76 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.98
LogP ≤ 510.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 5,8,14,17,23,26,32,35-octaethoxy-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

Zinc 1,4,8,11,15,18,22,25-octa-n-butoxyphthalocyanine
CID 163766
5,8,14,17,23,26,32,35-Octabutoxy-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 5492598
5,9,14,18,23,27,32,36-Octabutoxy-2,3-naphthalocyanine
CID 16132550
1,4,8,11,15,18,22,25-Octa-n-butoxyphthalocyanine
CID 135421174
Nickel(II) 5,9,14,18,23,27,32,36-octabutoxy-2,3-naphthalocyanine
CID 16133043
CID 16154463
CID 16154463
Aluminum 2,9,16,23-tetraphenoxy-29H,31H-phthalocyanine chloride
CID 71310059
5,9,14,18,23,27,32,36-Octabutoxy-2,3-naphthalocyanine nickel(II) salt
CID 146014589
Pd(II) 1,4,8,11,15,18,22,25-octabutoxyphthalocyanine
CID 154728418
6,15,24,33-Tetraphenoxy-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 16132661
Copper(II) 5,9,14,18,23,27,32,36-octabutoxy-2,3-naphthalocyanine
CID 16133377
2-[[(6R,7R,15R,16R,24R,25R)-35-(2-hydroxyethoxy)-6,7,15,16,24,25-hexamethoxy-6,7,15,16,24,25-hexamethyl-5,8,14,17,23,26-hexaoxa-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(40),4(9),10,12,18,20,22(27),28,30(37),31,33,35-tridecaen-32-yl]oxy]ethanol
CID 102580048

Frequently Asked Questions

What is the IUPAC name of 5,8,14,17,23,26,32,35-octaethoxy-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 5,8,14,17,23,26,32,35-octaethoxy-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 135704012) is 5,8,14,17,23,26,32,35-octaethoxy-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 5,8,14,17,23,26,32,35-octaethoxy-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 5,8,14,17,23,26,32,35-octaethoxy-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 CCOc1ccc(OCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(OCC)ccc(OCC)c41)-c1c(OCC)ccc(OCC)c1-3)c1c(OCC)ccc(OCC)c21.
What is the InChIKey of 5,8,14,17,23,26,32,35-octaethoxy-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 PCUJOFBWLSXCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N8O8/c1-9-57-25-17-18-26(58-10-2)34-33(25)41-49-42(34)54-44-37-29(61-13-5)21-22-30(62-14-6)38(37)46(51-44)56-48-40-32(64-16-8)24-23-31(63-15-7)39(40)47(52-48)55-45-36-28(60-12-4)20-19-27(59-11-3)35(36)43(50-45)53-41/h17-24H,9-16H2,1-8H3,(H2,49,50,51,52,53,54,55,56).
What are the key properties of 5,8,14,17,23,26,32,35-octaethoxy-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?
5,8,14,17,23,26,32,35-octaethoxy-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 866.98 g/mol, XLogP of 10.06, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,14,17,23,26,32,35-octaethoxy-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 135704012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).