23,26-diheptyl-5,6,7,8,14,15,16,17,32,33,34,35-dodecakis-phenyl-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

C118H94N8 — CID 134915970

IUPAC23,26-diheptyl-5,6,7,8,14,15,16,17,32,33,34,35-dodecakis-phenyl-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
SMILESCCCCCCCc1ccc(CCCCCCC)c2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c12)-c1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-6)c1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c51)-c1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-4
InChIInChI=1S/C118H94N8/c1-3-5-7-9-23-73-89-75-76-90(74-24-10-8-6-4-2)104-103(89)111-119-112(104)121-114-106-98(84-63-39-18-40-64-84)92(78-51-27-12-28-52-78)94(80-55-31-14-32-56-80)100(86-67-43-20-44-68-86)108(106)116(123-114)125-118-110-102(88-71-47-22-48-72-88)96(82-59-35-16-36-60-82)95(81-57-33-15-34-58-81)101(87-69-45-21-46-70-87)109(110)117(126-118)124-115-107-99(85-65-41-19-42-66-85)93(79-53-29-13-30-54-79)91(77-49-25-11-26-50-77)97(83-61-37-17-38-62-83)105(107)113(120-111)122-115/h11-22,25-72,75-76H,3-10,23-24,73-74H2,1-2H3,(H2,119,120,121,122,123,124,125,126)
InChIKeyGHOKUNYXTCXLHU-UHFFFAOYSA-N
MW1624.11 g/mol
LogP31.90
Rot. Bonds24

About 23,26-diheptyl-5,6,7,8,14,15,16,17,32,33,34,35-dodecakis-phenyl-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

23,26-diheptyl-5,6,7,8,14,15,16,17,32,33,34,35-dodecakis-phenyl-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 134915970) has the molecular formula C118H94N8 and a molecular weight of 1624.11 g/mol. Its IUPAC name is 23,26-diheptyl-5,6,7,8,14,15,16,17,32,33,34,35-dodecakis-phenyl-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 Name23,26-diheptyl-5,6,7,8,14,15,16,17,32,33,34,35-dodecakis-phenyl-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 CID134915970
Molecular FormulaC118H94N8
Molecular Weight1624.11 g/mol
Exact Mass1622.76
IUPAC Name23,26-diheptyl-5,6,7,8,14,15,16,17,32,33,34,35-dodecakis-phenyl-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
SMILESCCCCCCCc1ccc(CCCCCCC)c2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c12)-c1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-6)c1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c51)-c1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-4
InChIInChI=1S/C118H94N8/c1-3-5-7-9-23-73-89-75-76-90(74-24-10-8-6-4-2)104-103(89)111-119-112(104)121-114-106-98(84-63-39-18-40-64-84)92(78-51-27-12-28-52-78)94(80-55-31-14-32-56-80)100(86-67-43-20-44-68-86)108(106)116(123-114)125-118-110-102(88-71-47-22-48-72-88)96(82-59-35-16-36-60-82)95(81-57-33-15-34-58-81)101(87-69-45-21-46-70-87)109(110)117(126-118)124-115-107-99(85-65-41-19-42-66-85)93(79-53-29-13-30-54-79)91(77-49-25-11-26-50-77)97(83-61-37-17-38-62-83)105(107)113(120-111)122-115/h11-22,25-72,75-76H,3-10,23-24,73-74H2,1-2H3,(H2,119,120,121,122,123,124,125,126)
InChIKeyGHOKUNYXTCXLHU-UHFFFAOYSA-N
XLogP31.90
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001624.11
LogP ≤ 531.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 23,26-diheptyl-5,6,7,8,14,15,16,17,32,33,34,35-dodecakis-phenyl-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

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CID 10235949
5,14,26,35-tetraheptyl-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 137286274
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CID 173075970
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CID 135528611
4-heptyl-3-nonyl-2-phenylphenol
CID 66865847
3-decyl-4-pentyl-2-phenylphenol
CID 66867188
5,8-dibutoxy-14,17,23,26,32,35-hexakis-decyl-7-pyridin-4-yl-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 135693192
5-N,23-N-dibutyl-14,32-dipentyl-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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-5,23-diamine
CID 58445518
1-hexyl-2,3-diphenylbenzene
CID 54065322
methylsulfanylmethyl 5,8,14,17,23,26,32,35-octahexyl-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-carboxylate;zinc
CID 162450468
5-pentyl-3-phenyl-1,2,4-oxadiazole
CID 19658049
3-decyl-4-ethyl-2-phenylphenol
CID 66867433

Frequently Asked Questions

What is the IUPAC name of 23,26-diheptyl-5,6,7,8,14,15,16,17,32,33,34,35-dodecakis-phenyl-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 23,26-diheptyl-5,6,7,8,14,15,16,17,32,33,34,35-dodecakis-phenyl-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 134915970) is 23,26-diheptyl-5,6,7,8,14,15,16,17,32,33,34,35-dodecakis-phenyl-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 23,26-diheptyl-5,6,7,8,14,15,16,17,32,33,34,35-dodecakis-phenyl-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 23,26-diheptyl-5,6,7,8,14,15,16,17,32,33,34,35-dodecakis-phenyl-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 CCCCCCCc1ccc(CCCCCCC)c2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c12)-c1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-6)c1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c51)-c1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-4.
What is the InChIKey of 23,26-diheptyl-5,6,7,8,14,15,16,17,32,33,34,35-dodecakis-phenyl-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 GHOKUNYXTCXLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H94N8/c1-3-5-7-9-23-73-89-75-76-90(74-24-10-8-6-4-2)104-103(89)111-119-112(104)121-114-106-98(84-63-39-18-40-64-84)92(78-51-27-12-28-52-78)94(80-55-31-14-32-56-80)100(86-67-43-20-44-68-86)108(106)116(123-114)125-118-110-102(88-71-47-22-48-72-88)96(82-59-35-16-36-60-82)95(81-57-33-15-34-58-81)101(87-69-45-21-46-70-87)109(110)117(126-118)124-115-107-99(85-65-41-19-42-66-85)93(79-53-29-13-30-54-79)91(77-49-25-11-26-50-77)97(83-61-37-17-38-62-83)105(107)113(120-111)122-115/h11-22,25-72,75-76H,3-10,23-24,73-74H2,1-2H3,(H2,119,120,121,122,123,124,125,126).
What are the key properties of 23,26-diheptyl-5,6,7,8,14,15,16,17,32,33,34,35-dodecakis-phenyl-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?
23,26-diheptyl-5,6,7,8,14,15,16,17,32,33,34,35-dodecakis-phenyl-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 1624.11 g/mol, XLogP of 31.90, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 23,26-diheptyl-5,6,7,8,14,15,16,17,32,33,34,35-dodecakis-phenyl-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 134915970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).