6,15,24,33-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

C48H50N8 — CID 135404410

IUPAC6,15,24,33-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
SMILESCC(C)(C)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(C(C)(C)C)cc41)-c1ccc(C(C)(C)C)cc1-3)c1ccc(C(C)(C)C)cc21
InChIInChI=1S/C48H50N8/c1-45(2,3)25-13-17-29-33(21-25)41-49-37(29)54-42-35-23-27(47(7,8)9)15-19-31(35)39(51-42)56-44-36-24-28(48(10,11)12)16-20-32(36)40(52-44)55-43-34-22-26(46(4,5)6)14-18-30(34)38(50-43)53-41/h13-24H,1-12H3,(H2,49,50,51,52,53,54,55,56)
InChIKeyNNQWYGKROBKYQC-UHFFFAOYSA-N
MW738.98 g/mol
LogP12.06
Rot. Bonds

About 6,15,24,33-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

6,15,24,33-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 (PubChem CID 135404410) has the molecular formula C48H50N8 and a molecular weight of 738.98 g/mol. Its IUPAC name is 6,15,24,33-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.

Molecular Properties

Compound Name6,15,24,33-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
PubChem CID135404410
Molecular FormulaC48H50N8
Molecular Weight738.98 g/mol
Exact Mass738.42
IUPAC Name6,15,24,33-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
SMILESCC(C)(C)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(C(C)(C)C)cc41)-c1ccc(C(C)(C)C)cc1-3)c1ccc(C(C)(C)C)cc21
InChIInChI=1S/C48H50N8/c1-45(2,3)25-13-17-29-33(21-25)41-49-37(29)54-42-35-23-27(47(7,8)9)15-19-31(35)39(51-42)56-44-36-24-28(48(10,11)12)16-20-32(36)40(52-44)55-43-34-22-26(46(4,5)6)14-18-30(34)38(50-43)53-41/h13-24H,1-12H3,(H2,49,50,51,52,53,54,55,56)
InChIKeyNNQWYGKROBKYQC-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 6,15,24,33-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 with MolForge

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Related Compounds

Phthalocyanine
CID 86280045
Nickel phthalocyanine
CID 73295
Copper phthalocyanine
CID 6531516
Zinc Phthalocyanine
CID 114933
Cobalt phthalocyanine
CID 76829
Manganese phthalocyanine
CID 6508743
Manganese, [29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32]-, (SP-4-1)-
CID 135702311
Iron(II) phthalocyanine
CID 123025
Copper monochlorophthalocyanine
CID 138394853
Titanium, oxo(29H,31H-phthalocyaninato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-, (SP-5-12)-
CID 168494
Aluminum, chloro(29H,31H-phthalocyaninato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-, (SP-5-12)-
CID 123667
Oxo(29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32)vanadium
CID 161002

Frequently Asked Questions

What is the IUPAC name of 6,15,24,33-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?
The IUPAC name of 6,15,24,33-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 135404410) is 6,15,24,33-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.
What is the SMILES notation for 6,15,24,33-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?
The canonical SMILES for 6,15,24,33-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 is CC(C)(C)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(C(C)(C)C)cc41)-c1ccc(C(C)(C)C)cc1-3)c1ccc(C(C)(C)C)cc21.
What is the InChIKey of 6,15,24,33-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?
The InChIKey is NNQWYGKROBKYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N8/c1-45(2,3)25-13-17-29-33(21-25)41-49-37(29)54-42-35-23-27(47(7,8)9)15-19-31(35)39(51-42)56-44-36-24-28(48(10,11)12)16-20-32(36)40(52-44)55-43-34-22-26(46(4,5)6)14-18-30(34)38(50-43)53-41/h13-24H,1-12H3,(H2,49,50,51,52,53,54,55,56).
What are the key properties of 6,15,24,33-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?
6,15,24,33-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 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 6,15,24,33-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 is sourced from PubChem (CID 135404410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).