6,15,25,34-tetratert-butyl-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

C48H50N8 — CID 135421171

IUPAC6,15,25,34-tetratert-butyl-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
SMILESCC(C)(C)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(C(C)(C)C)cc41)-c1cc(C(C)(C)C)ccc1-3)c1cc(C(C)(C)C)ccc21
InChIInChI=1S/C48H50N8/c1-45(2,3)25-13-17-29-33(21-25)41-50-37(29)49-38-30-18-14-26(46(4,5)6)22-34(30)42(51-38)53-40-32-20-16-28(48(10,11)12)24-36(32)44(55-40)56-43-35-23-27(47(7,8)9)15-19-31(35)39(52-41)54-43/h13-24H,1-12H3,(H2,49,50,51,52,53,54,55,56)
InChIKeyNDDJEWYJUXGQLY-UHFFFAOYSA-N
MW738.98 g/mol
LogP12.06
Rot. Bonds

About 6,15,25,34-tetratert-butyl-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

6,15,25,34-tetratert-butyl-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 (PubChem CID 135421171) has the molecular formula C48H50N8 and a molecular weight of 738.98 g/mol. Its IUPAC name is 6,15,25,34-tetratert-butyl-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.

Molecular Properties

Compound Name6,15,25,34-tetratert-butyl-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
PubChem CID135421171
Molecular FormulaC48H50N8
Molecular Weight738.98 g/mol
Exact Mass738.42
IUPAC Name6,15,25,34-tetratert-butyl-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
SMILESCC(C)(C)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(C(C)(C)C)cc41)-c1cc(C(C)(C)C)ccc1-3)c1cc(C(C)(C)C)ccc21
InChIInChI=1S/C48H50N8/c1-45(2,3)25-13-17-29-33(21-25)41-50-37(29)49-38-30-18-14-26(46(4,5)6)22-34(30)42(51-38)53-40-32-20-16-28(48(10,11)12)24-36(32)44(55-40)56-43-35-23-27(47(7,8)9)15-19-31(35)39(52-41)54-43/h13-24H,1-12H3,(H2,49,50,51,52,53,54,55,56)
InChIKeyNDDJEWYJUXGQLY-UHFFFAOYSA-N
XLogP12.06
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.98
LogP ≤ 512.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6,15,25,34-tetratert-butyl-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 with MolForge

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Related Compounds

6,15,25,33-tetratert-butyl-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 137286393
16,24,33-tritert-butyl-6,7-diiodo-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
CID 135504008
6,15,24-tritert-butyl-33-iodo-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
CID 135435788
6,15,25-tritert-butyl-34-iodo-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 135406718
6,15,33-tritert-butyl-25-nitro-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
CID 137286252
10-[(15,24,33-tritert-butyl-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-nonadecaen-6-yl)oxy]decane-1-thiol
CID 136898006
4-[4-[2-[4-(4-carboxyphenyl)phenyl]-3,5,6-triphenyl-4-(15,24,33-tritert-butyl-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(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)phenyl]phenyl]benzoic acid
CID 102033462
6,15,33-tritert-butyl-24-[(E)-2-(4-nitrophenyl)ethenyl]-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 136794670
4-methyl-2,6-bis[(15,24,33-tritert-butyl-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-nonadecaen-6-yl)iminomethyl]phenol
CID 101127386
7,23,33,49-tetratert-butyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.020,25.030,39.031,36.043,52.046,51]hexapentaconta-1,3,5(10),6,8,11,13,15,17(26),18,20(25),21,23,27(55),28,30(39),31(36),32,34,37,40,42(53),43(52),44,46(51),47,49-heptacosaene
CID 137286351
73,82,91-tritert-butyl-1a-oxa-2a,3a,4a,5a,69,78,87,96-octazatritetracontacyclo[62.36.1.15,20.18,33.168,97.170,77.179,86.188,95.02,63.04,57.04,61.06,56.07,19.09,18.010,32.011,16.012,31.013,28.014,26.015,23.017,22.021,44.024,43.025,41.027,39.029,37.030,35.034,54.036,52.038,50.040,49.042,47.046,61.048,60.051,59.053,58.065,100.067,98.071,76.080,85.089,94.045,107.055,106]heptahecta-a(65),2(63),3a(95),5(7a),5a(70),6(56),6a(8),7(19),9(18),10(32),11(16),12,14,17(22),20,23,25(41),26,28,30,33,35,37,39,42,44,46,48(60),49,51(59),52,54,57,66,68,71(76),72,74,77,79,81,83,85,87,89(94),90,92,96,98-nonatetracontaene
CID 101372362
zinc 36-tert-butyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-6,16,24-trisulfonic acid
CID 135410144

Frequently Asked Questions

What is the IUPAC name of 6,15,25,34-tetratert-butyl-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?
The IUPAC name of 6,15,25,34-tetratert-butyl-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 135421171) is 6,15,25,34-tetratert-butyl-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.
What is the SMILES notation for 6,15,25,34-tetratert-butyl-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?
The canonical SMILES for 6,15,25,34-tetratert-butyl-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 is CC(C)(C)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(C(C)(C)C)cc41)-c1cc(C(C)(C)C)ccc1-3)c1cc(C(C)(C)C)ccc21.
What is the InChIKey of 6,15,25,34-tetratert-butyl-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?
The InChIKey is NDDJEWYJUXGQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N8/c1-45(2,3)25-13-17-29-33(21-25)41-50-37(29)49-38-30-18-14-26(46(4,5)6)22-34(30)42(51-38)53-40-32-20-16-28(48(10,11)12)24-36(32)44(55-40)56-43-35-23-27(47(7,8)9)15-19-31(35)39(52-41)54-43/h13-24H,1-12H3,(H2,49,50,51,52,53,54,55,56).
What are the key properties of 6,15,25,34-tetratert-butyl-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?
6,15,25,34-tetratert-butyl-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 has a molecular weight of 738.98 g/mol, XLogP of 12.06, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15,25,34-tetratert-butyl-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 is sourced from PubChem (CID 135421171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).