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

C64H82N8O8 — CID 5492598

IUPAC5,8,14,17,23,26,32,35-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
SMILESCCCCOc1ccc(OCCCC)c2c1-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1c(OCCCC)ccc(OCCCC)c51)c1c(OCCCC)ccc(OCCCC)c41)-c1c(OCCCC)ccc(OCCCC)c1-3
InChIInChI=1S/C64H82N8O8/c1-9-17-33-73-41-25-26-42(74-34-18-10-2)50-49(41)57-65-58(50)70-60-53-45(77-37-21-13-5)29-30-46(78-38-22-14-6)54(53)62(67-60)72-64-56-48(80-40-24-16-8)32-31-47(79-39-23-15-7)55(56)63(68-64)71-61-52-44(76-36-20-12-4)28-27-43(75-35-19-11-3)51(52)59(66-61)69-57/h25-32H,9-24,33-40H2,1-8H3,(H2,65,66,67,68,69,70,71,72)
InChIKeyKAPOSTKECKHKAP-UHFFFAOYSA-N
MW1091.41 g/mol
LogP16.30
Rot. Bonds32

About 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

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 (PubChem CID 5492598) has the molecular formula C64H82N8O8 and a molecular weight of 1091.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,8,14,17,23,26,32,35-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
PubChem CID5492598
Molecular FormulaC64H82N8O8
Molecular Weight1091.41 g/mol
Exact Mass1090.63
IUPAC Name5,8,14,17,23,26,32,35-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
SMILESCCCCOc1ccc(OCCCC)c2c1-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1c(OCCCC)ccc(OCCCC)c51)c1c(OCCCC)ccc(OCCCC)c41)-c1c(OCCCC)ccc(OCCCC)c1-3
InChIInChI=1S/C64H82N8O8/c1-9-17-33-73-41-25-26-42(74-34-18-10-2)50-49(41)57-65-58(50)70-60-53-45(77-37-21-13-5)29-30-46(78-38-22-14-6)54(53)62(67-60)72-64-56-48(80-40-24-16-8)32-31-47(79-39-23-15-7)55(56)63(68-64)71-61-52-44(76-36-20-12-4)28-27-43(75-35-19-11-3)51(52)59(66-61)69-57/h25-32H,9-24,33-40H2,1-8H3,(H2,65,66,67,68,69,70,71,72)
InChIKeyKAPOSTKECKHKAP-UHFFFAOYSA-N
XLogP16.30
TPSA182.76 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.41
LogP ≤ 516.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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5,9,14,18,23,27,32,36-Octabutoxy-2,3-naphthalocyanine
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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
2-[2-[2-[[5,18,19-Tris[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]-10,13,24,27-tetra(propan-2-yloxy)-2,7,16,21,29,30,31,32-octazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3(32),4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaen-4-yl]sulfanyl]ethoxy]ethoxy]ethanol
CID 136184438

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOc1ccc(OCCCC)c2c1-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1c(OCCCC)ccc(OCCCC)c51)c1c(OCCCC)ccc(OCCCC)c41)-c1c(OCCCC)ccc(OCCCC)c1-3.
What is the InChIKey of 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?
The InChIKey is KAPOSTKECKHKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H82N8O8/c1-9-17-33-73-41-25-26-42(74-34-18-10-2)50-49(41)57-65-58(50)70-60-53-45(77-37-21-13-5)29-30-46(78-38-22-14-6)54(53)62(67-60)72-64-56-48(80-40-24-16-8)32-31-47(79-39-23-15-7)55(56)63(68-64)71-61-52-44(76-36-20-12-4)28-27-43(75-35-19-11-3)51(52)59(66-61)69-57/h25-32H,9-24,33-40H2,1-8H3,(H2,65,66,67,68,69,70,71,72).
What are the key properties of 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?
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 has a molecular weight of 1091.41 g/mol, XLogP of 16.30, 32 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-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 is sourced from PubChem (CID 5492598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).