29-ethyl-20-methyl-2,11,38,39,40,41-hexazanonacyclo[29.6.1.13,10.112,19.121,28.04,9.013,18.022,27.032,37]hentetraconta-1,3(41),4,6,8,10,12,14,16,18,20,22,24,26,28(39),30,32,34,36-nonadecaene

C38H28N6 — CID 136636388

IUPAC29-ethyl-20-methyl-2,11,38,39,40,41-hexazanonacyclo[29.6.1.13,10.112,19.121,28.04,9.013,18.022,27.032,37]hentetraconta-1,3(41),4,6,8,10,12,14,16,18,20,22,24,26,28(39),30,32,34,36-nonadecaene
SMILESCCC1C=c2[nH]/c(c3ccccc23)=N/C2=NC(=Nc3[nH]c(c4ccccc34)C(C)=C3N=C1c1ccccc13)c1ccccc12
InChIInChI=1S/C38H28N6/c1-3-22-20-31-23-12-4-8-16-27(23)35(39-31)42-37-29-18-10-11-19-30(29)38(44-37)43-36-28-17-9-7-15-26(28)33(41-36)21(2)32-24-13-5-6-14-25(24)34(22)40-32/h4-20,22,41H,3H2,1-2H3,(H,39,42,43,44)
InChIKeyVXTGCAZHFNZGHO-UHFFFAOYSA-N
MW568.68 g/mol
LogP7.32
Rot. Bonds1

About 29-ethyl-20-methyl-2,11,38,39,40,41-hexazanonacyclo[29.6.1.13,10.112,19.121,28.04,9.013,18.022,27.032,37]hentetraconta-1,3(41),4,6,8,10,12,14,16,18,20,22,24,26,28(39),30,32,34,36-nonadecaene

29-ethyl-20-methyl-2,11,38,39,40,41-hexazanonacyclo[29.6.1.13,10.112,19.121,28.04,9.013,18.022,27.032,37]hentetraconta-1,3(41),4,6,8,10,12,14,16,18,20,22,24,26,28(39),30,32,34,36-nonadecaene (PubChem CID 136636388) has the molecular formula C38H28N6 and a molecular weight of 568.68 g/mol. Its IUPAC name is 29-ethyl-20-methyl-2,11,38,39,40,41-hexazanonacyclo[29.6.1.13,10.112,19.121,28.04,9.013,18.022,27.032,37]hentetraconta-1,3(41),4,6,8,10,12,14,16,18,20,22,24,26,28(39),30,32,34,36-nonadecaene.

Molecular Properties

Compound Name29-ethyl-20-methyl-2,11,38,39,40,41-hexazanonacyclo[29.6.1.13,10.112,19.121,28.04,9.013,18.022,27.032,37]hentetraconta-1,3(41),4,6,8,10,12,14,16,18,20,22,24,26,28(39),30,32,34,36-nonadecaene
PubChem CID136636388
Molecular FormulaC38H28N6
Molecular Weight568.68 g/mol
Exact Mass568.24
IUPAC Name29-ethyl-20-methyl-2,11,38,39,40,41-hexazanonacyclo[29.6.1.13,10.112,19.121,28.04,9.013,18.022,27.032,37]hentetraconta-1,3(41),4,6,8,10,12,14,16,18,20,22,24,26,28(39),30,32,34,36-nonadecaene
SMILESCCC1C=c2[nH]/c(c3ccccc23)=N/C2=NC(=Nc3[nH]c(c4ccccc34)C(C)=C3N=C1c1ccccc13)c1ccccc12
InChIInChI=1S/C38H28N6/c1-3-22-20-31-23-12-4-8-16-27(23)35(39-31)42-37-29-18-10-11-19-30(29)38(44-37)43-36-28-17-9-7-15-26(28)33(41-36)21(2)32-24-13-5-6-14-25(24)34(22)40-32/h4-20,22,41H,3H2,1-2H3,(H,39,42,43,44)
InChIKeyVXTGCAZHFNZGHO-UHFFFAOYSA-N
XLogP7.32
TPSA81.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 29-ethyl-20-methyl-2,11,38,39,40,41-hexazanonacyclo[29.6.1.13,10.112,19.121,28.04,9.013,18.022,27.032,37]hentetraconta-1,3(41),4,6,8,10,12,14,16,18,20,22,24,26,28(39),30,32,34,36-nonadecaene with MolForge

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Related Compounds

(1Z,11Z,28Z)-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),20,22,24,26,28,31,33,35-octadecaene
CID 135963044
(10Z,20Z)-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),4,6,8,10,12,14,16,18,20,22,24,26,28(38),31,33,35-octadecaene
CID 135475346
(10Z,20Z,28Z)-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),2,4,6,8,10,12,14,16,18,20,22,24,26,28,31,33,35-octadecaene
CID 135691305
20,29-diphenyl-2,11,37,38,39,40-hexazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene
CID 173131489
22-methyl-2,11,20,23,25,33,34,35,36-nonaza-22-azoniaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13,15,17,19,21,24(34),25,27,29,31-heptadecaene
CID 136679465
(1Z,19Z,29Z)-2,11,20,37,38,39,40-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,4,6,8,10(40),11,13,15,17,19,22,24,26,28(38),29,31,33,35-octadecaene
CID 164823751
5,6,7,8-tetrakis-decyl-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),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene
CID 136628366
2-methyl-4-[3-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline;2,11,37,39,40-pentazanonacyclo[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 162201586
(2Z,19Z,22Z,39Z)-2,11,20,22,31,40,48,56,57,58,59,60,61-tridecazatetradecacyclo[19.19.15.11,47.13,10.112,19.121,49.123,30.132,39.04,9.013,18.024,29.033,38.041,46.050,55]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28,30,32(58),33,35,37,39,41,43,45,47(57),49(56),50,52,54-octacosaene
CID 177400757
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(40),11,13,15,17,19,21(38),22,24,26,28,30,32,35-nonadecaene
CID 172952164
7,16,25-tris(1-methylpyridin-1-ium-2-yl)-34-(1-methyl-2-pyridinylidene)-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),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,35-nonadecaene
CID 136790231
tris(2-methylthiophene);23-thiophen-2-yl-2,11,20,29,37,38,39-heptazanonacyclo[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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
CID 159085667

Frequently Asked Questions

What is the IUPAC name of 29-ethyl-20-methyl-2,11,38,39,40,41-hexazanonacyclo[29.6.1.13,10.112,19.121,28.04,9.013,18.022,27.032,37]hentetraconta-1,3(41),4,6,8,10,12,14,16,18,20,22,24,26,28(39),30,32,34,36-nonadecaene?
The IUPAC name of 29-ethyl-20-methyl-2,11,38,39,40,41-hexazanonacyclo[29.6.1.13,10.112,19.121,28.04,9.013,18.022,27.032,37]hentetraconta-1,3(41),4,6,8,10,12,14,16,18,20,22,24,26,28(39),30,32,34,36-nonadecaene (CID 136636388) is 29-ethyl-20-methyl-2,11,38,39,40,41-hexazanonacyclo[29.6.1.13,10.112,19.121,28.04,9.013,18.022,27.032,37]hentetraconta-1,3(41),4,6,8,10,12,14,16,18,20,22,24,26,28(39),30,32,34,36-nonadecaene.
What is the SMILES notation for 29-ethyl-20-methyl-2,11,38,39,40,41-hexazanonacyclo[29.6.1.13,10.112,19.121,28.04,9.013,18.022,27.032,37]hentetraconta-1,3(41),4,6,8,10,12,14,16,18,20,22,24,26,28(39),30,32,34,36-nonadecaene?
The canonical SMILES for 29-ethyl-20-methyl-2,11,38,39,40,41-hexazanonacyclo[29.6.1.13,10.112,19.121,28.04,9.013,18.022,27.032,37]hentetraconta-1,3(41),4,6,8,10,12,14,16,18,20,22,24,26,28(39),30,32,34,36-nonadecaene is CCC1C=c2[nH]/c(c3ccccc23)=N/C2=NC(=Nc3[nH]c(c4ccccc34)C(C)=C3N=C1c1ccccc13)c1ccccc12.
What is the InChIKey of 29-ethyl-20-methyl-2,11,38,39,40,41-hexazanonacyclo[29.6.1.13,10.112,19.121,28.04,9.013,18.022,27.032,37]hentetraconta-1,3(41),4,6,8,10,12,14,16,18,20,22,24,26,28(39),30,32,34,36-nonadecaene?
The InChIKey is VXTGCAZHFNZGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N6/c1-3-22-20-31-23-12-4-8-16-27(23)35(39-31)42-37-29-18-10-11-19-30(29)38(44-37)43-36-28-17-9-7-15-26(28)33(41-36)21(2)32-24-13-5-6-14-25(24)34(22)40-32/h4-20,22,41H,3H2,1-2H3,(H,39,42,43,44).
What are the key properties of 29-ethyl-20-methyl-2,11,38,39,40,41-hexazanonacyclo[29.6.1.13,10.112,19.121,28.04,9.013,18.022,27.032,37]hentetraconta-1,3(41),4,6,8,10,12,14,16,18,20,22,24,26,28(39),30,32,34,36-nonadecaene?
29-ethyl-20-methyl-2,11,38,39,40,41-hexazanonacyclo[29.6.1.13,10.112,19.121,28.04,9.013,18.022,27.032,37]hentetraconta-1,3(41),4,6,8,10,12,14,16,18,20,22,24,26,28(39),30,32,34,36-nonadecaene has a molecular weight of 568.68 g/mol, XLogP of 7.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 29-ethyl-20-methyl-2,11,38,39,40,41-hexazanonacyclo[29.6.1.13,10.112,19.121,28.04,9.013,18.022,27.032,37]hentetraconta-1,3(41),4,6,8,10,12,14,16,18,20,22,24,26,28(39),30,32,34,36-nonadecaene is sourced from PubChem (CID 136636388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).