28-hexoxy-2,11,13,14,16,25,37,38,39,40-decazanonacyclo[24.10.1.13,10.112,15.117,24.04,9.018,23.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene

C36H28N10O — CID 177483755

IUPAC28-hexoxy-2,11,13,14,16,25,37,38,39,40-decazanonacyclo[24.10.1.13,10.112,15.117,24.04,9.018,23.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
SMILESCCCCCCOc1c2c(cc3ccccc13)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)N=N3)c1ccccc21
InChIInChI=1S/C36H28N10O/c1-2-3-4-11-18-47-28-21-13-6-5-12-20(21)19-26-27(28)34-40-30-23-15-8-10-17-25(23)32(38-30)43-36-44-35(45-46-36)42-31-24-16-9-7-14-22(24)29(37-31)39-33(26)41-34/h5-10,12-17,19H,2-4,11,18H2,1H3,(H2,37,38,39,40,41,42,43,44,45,46)
InChIKeyCFJQFQVCSRJEGH-UHFFFAOYSA-N
MW616.69 g/mol
LogP9.06
Rot. Bonds6

About 28-hexoxy-2,11,13,14,16,25,37,38,39,40-decazanonacyclo[24.10.1.13,10.112,15.117,24.04,9.018,23.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene

28-hexoxy-2,11,13,14,16,25,37,38,39,40-decazanonacyclo[24.10.1.13,10.112,15.117,24.04,9.018,23.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene (PubChem CID 177483755) has the molecular formula C36H28N10O and a molecular weight of 616.69 g/mol. Its IUPAC name is 28-hexoxy-2,11,13,14,16,25,37,38,39,40-decazanonacyclo[24.10.1.13,10.112,15.117,24.04,9.018,23.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene.

Molecular Properties

Compound Name28-hexoxy-2,11,13,14,16,25,37,38,39,40-decazanonacyclo[24.10.1.13,10.112,15.117,24.04,9.018,23.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
PubChem CID177483755
Molecular FormulaC36H28N10O
Molecular Weight616.69 g/mol
Exact Mass616.24
IUPAC Name28-hexoxy-2,11,13,14,16,25,37,38,39,40-decazanonacyclo[24.10.1.13,10.112,15.117,24.04,9.018,23.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
SMILESCCCCCCOc1c2c(cc3ccccc13)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)N=N3)c1ccccc21
InChIInChI=1S/C36H28N10O/c1-2-3-4-11-18-47-28-21-13-6-5-12-20(21)19-26-27(28)34-40-30-23-15-8-10-17-25(23)32(38-30)43-36-44-35(45-46-36)42-31-24-16-9-7-14-22(24)29(37-31)39-33(26)41-34/h5-10,12-17,19H,2-4,11,18H2,1H3,(H2,37,38,39,40,41,42,43,44,45,46)
InChIKeyCFJQFQVCSRJEGH-UHFFFAOYSA-N
XLogP9.06
TPSA142.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 28-hexoxy-2,11,13,14,16,25,37,38,39,40-decazanonacyclo[24.10.1.13,10.112,15.117,24.04,9.018,23.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-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
6,15,24,33-tetrahexoxy-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 177469688
6,15,24,33-tetraoctoxy-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 135476656
1-ethoxybutane;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 135761957
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-chloro-4-hexoxy-6-phenanthren-9-yl-1,3,5-triazine
CID 164768282
5,14,23,32-tetrakis(octylsulfanyl)-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 177447085
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
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[4-[3-(hydroxymethyl)-2-octoxynaphthalen-1-yl]-3-octoxynaphthalen-2-yl]methanol
CID 122402646
5-dodecoxy-2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol
CID 164768607
2-(4-chrysen-6-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol
CID 164768489

Frequently Asked Questions

What is the IUPAC name of 28-hexoxy-2,11,13,14,16,25,37,38,39,40-decazanonacyclo[24.10.1.13,10.112,15.117,24.04,9.018,23.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?
The IUPAC name of 28-hexoxy-2,11,13,14,16,25,37,38,39,40-decazanonacyclo[24.10.1.13,10.112,15.117,24.04,9.018,23.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene (CID 177483755) is 28-hexoxy-2,11,13,14,16,25,37,38,39,40-decazanonacyclo[24.10.1.13,10.112,15.117,24.04,9.018,23.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene.
What is the SMILES notation for 28-hexoxy-2,11,13,14,16,25,37,38,39,40-decazanonacyclo[24.10.1.13,10.112,15.117,24.04,9.018,23.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?
The canonical SMILES for 28-hexoxy-2,11,13,14,16,25,37,38,39,40-decazanonacyclo[24.10.1.13,10.112,15.117,24.04,9.018,23.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene is CCCCCCOc1c2c(cc3ccccc13)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)N=N3)c1ccccc21.
What is the InChIKey of 28-hexoxy-2,11,13,14,16,25,37,38,39,40-decazanonacyclo[24.10.1.13,10.112,15.117,24.04,9.018,23.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?
The InChIKey is CFJQFQVCSRJEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N10O/c1-2-3-4-11-18-47-28-21-13-6-5-12-20(21)19-26-27(28)34-40-30-23-15-8-10-17-25(23)32(38-30)43-36-44-35(45-46-36)42-31-24-16-9-7-14-22(24)29(37-31)39-33(26)41-34/h5-10,12-17,19H,2-4,11,18H2,1H3,(H2,37,38,39,40,41,42,43,44,45,46).
What are the key properties of 28-hexoxy-2,11,13,14,16,25,37,38,39,40-decazanonacyclo[24.10.1.13,10.112,15.117,24.04,9.018,23.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?
28-hexoxy-2,11,13,14,16,25,37,38,39,40-decazanonacyclo[24.10.1.13,10.112,15.117,24.04,9.018,23.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene has a molecular weight of 616.69 g/mol, XLogP of 9.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 28-hexoxy-2,11,13,14,16,25,37,38,39,40-decazanonacyclo[24.10.1.13,10.112,15.117,24.04,9.018,23.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene is sourced from PubChem (CID 177483755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).