6,7,15,16,24,25,33,34-octakis(4-tert-butylphenyl)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene

C113H115N7 — CID 177418114

IUPAC6,7,15,16,24,25,33,34-octakis(4-tert-butylphenyl)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene
SMILESCC(C)(C)c1ccc(-c2cc3c(cc2-c2ccc(C(C)(C)C)cc2)-c2cc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc(-c6ccc(C(C)(C)C)cc6)c(-c6ccc(C(C)(C)C)cc6)cc52)-c2cc(-c5ccc(C(C)(C)C)cc5)c(-c5ccc(C(C)(C)C)cc5)cc2-4)c2cc(-c4ccc(C(C)(C)C)cc4)c(-c4ccc(C(C)(C)C)cc4)cc32)cc1
InChIInChI=1S/C113H115N7/c1-106(2,3)74-41-25-66(26-42-74)82-57-90-91(58-83(82)67-27-43-75(44-28-67)107(4,5)6)99-65-98(90)114-100-92-59-84(68-29-45-76(46-30-68)108(7,8)9)86(70-33-49-78(50-34-70)110(13,14)15)61-94(92)102(116-100)118-104-96-63-88(72-37-53-80(54-38-72)112(19,20)21)89(73-39-55-81(56-40-73)113(22,23)24)64-97(96)105(120-104)119-103-95-62-87(71-35-51-79(52-36-71)111(16,17)18)85(60-93(95)101(115-99)117-103)69-31-47-77(48-32-69)109(10,11)12/h25-65H,1-24H3,(H2,114,115,116,117,118,119,120)
InChIKeyFIOQJFRRRUARJZ-UHFFFAOYSA-N
MW1571.21 g/mol
LogP31.19
Rot. Bonds8

About 6,7,15,16,24,25,33,34-octakis(4-tert-butylphenyl)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene

6,7,15,16,24,25,33,34-octakis(4-tert-butylphenyl)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene (PubChem CID 177418114) has the molecular formula C113H115N7 and a molecular weight of 1571.21 g/mol. Its IUPAC name is 6,7,15,16,24,25,33,34-octakis(4-tert-butylphenyl)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene.

Molecular Properties

Compound Name6,7,15,16,24,25,33,34-octakis(4-tert-butylphenyl)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene
PubChem CID177418114
Molecular FormulaC113H115N7
Molecular Weight1571.21 g/mol
Exact Mass1569.92
IUPAC Name6,7,15,16,24,25,33,34-octakis(4-tert-butylphenyl)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene
SMILESCC(C)(C)c1ccc(-c2cc3c(cc2-c2ccc(C(C)(C)C)cc2)-c2cc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc(-c6ccc(C(C)(C)C)cc6)c(-c6ccc(C(C)(C)C)cc6)cc52)-c2cc(-c5ccc(C(C)(C)C)cc5)c(-c5ccc(C(C)(C)C)cc5)cc2-4)c2cc(-c4ccc(C(C)(C)C)cc4)c(-c4ccc(C(C)(C)C)cc4)cc32)cc1
InChIInChI=1S/C113H115N7/c1-106(2,3)74-41-25-66(26-42-74)82-57-90-91(58-83(82)67-27-43-75(44-28-67)107(4,5)6)99-65-98(90)114-100-92-59-84(68-29-45-76(46-30-68)108(7,8)9)86(70-33-49-78(50-34-70)110(13,14)15)61-94(92)102(116-100)118-104-96-63-88(72-37-53-80(54-38-72)112(19,20)21)89(73-39-55-81(56-40-73)113(22,23)24)64-97(96)105(120-104)119-103-95-62-87(71-35-51-79(52-36-71)111(16,17)18)85(60-93(95)101(115-99)117-103)69-31-47-77(48-32-69)109(10,11)12/h25-65H,1-24H3,(H2,114,115,116,117,118,119,120)
InChIKeyFIOQJFRRRUARJZ-UHFFFAOYSA-N
XLogP31.19
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001571.21
LogP ≤ 531.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6,7,15,16,24,25,33,34-octakis(4-tert-butylphenyl)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene with MolForge

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Related Compounds

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
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
6,7,15,16,24,25,33,34-octakis[2-(4-tert-butylphenyl)ethyl]-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 177458198
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
6,15,25-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
6,15,24-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
6,15,33-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
24,25-bis[(4-tert-butylphenyl)methoxy]-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(38),29,31,33,35-nonadecaene
CID 10819553
2,15,28,41,54,66,67,68,69,70-decazahexadecacyclo[53.10.1.13,14.116,27.129,40.142,53.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50.056,65.058,63]heptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(69),28,30,32,34,36,38,40,42(67),43,45,47,49,51,53,55(66),56,58,60,62,64-tetratriacontaene
CID 163594324
16,17-bis(4-tert-butylphenyl)-7-(2,3,4,5,6-pentafluorophenyl)-2,12,20,21,22-pentazapentacyclo[11.6.1.13,6.18,11.014,19]docosa-1(20),2,4,6,8,10,12,14(19),15,17-decaene
CID 102097241
8,20,32,44-tetrakis[4-[4-(4-tert-butylphenyl)buta-1,3-diynyl]phenyl]-7,9,19,21,31,33,43,45-octaoxa-2,14,26,38,49,50,51,52-octaza-8,20,32,44-tetraboratridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37,39(49),40,42(46),47-nonadecaene
CID 140633412
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

Frequently Asked Questions

What is the IUPAC name of 6,7,15,16,24,25,33,34-octakis(4-tert-butylphenyl)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene?
The IUPAC name of 6,7,15,16,24,25,33,34-octakis(4-tert-butylphenyl)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene (CID 177418114) is 6,7,15,16,24,25,33,34-octakis(4-tert-butylphenyl)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene.
What is the SMILES notation for 6,7,15,16,24,25,33,34-octakis(4-tert-butylphenyl)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene?
The canonical SMILES for 6,7,15,16,24,25,33,34-octakis(4-tert-butylphenyl)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene is CC(C)(C)c1ccc(-c2cc3c(cc2-c2ccc(C(C)(C)C)cc2)-c2cc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc(-c6ccc(C(C)(C)C)cc6)c(-c6ccc(C(C)(C)C)cc6)cc52)-c2cc(-c5ccc(C(C)(C)C)cc5)c(-c5ccc(C(C)(C)C)cc5)cc2-4)c2cc(-c4ccc(C(C)(C)C)cc4)c(-c4ccc(C(C)(C)C)cc4)cc32)cc1.
What is the InChIKey of 6,7,15,16,24,25,33,34-octakis(4-tert-butylphenyl)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene?
The InChIKey is FIOQJFRRRUARJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H115N7/c1-106(2,3)74-41-25-66(26-42-74)82-57-90-91(58-83(82)67-27-43-75(44-28-67)107(4,5)6)99-65-98(90)114-100-92-59-84(68-29-45-76(46-30-68)108(7,8)9)86(70-33-49-78(50-34-70)110(13,14)15)61-94(92)102(116-100)118-104-96-63-88(72-37-53-80(54-38-72)112(19,20)21)89(73-39-55-81(56-40-73)113(22,23)24)64-97(96)105(120-104)119-103-95-62-87(71-35-51-79(52-36-71)111(16,17)18)85(60-93(95)101(115-99)117-103)69-31-47-77(48-32-69)109(10,11)12/h25-65H,1-24H3,(H2,114,115,116,117,118,119,120).
What are the key properties of 6,7,15,16,24,25,33,34-octakis(4-tert-butylphenyl)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene?
6,7,15,16,24,25,33,34-octakis(4-tert-butylphenyl)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene has a molecular weight of 1571.21 g/mol, XLogP of 31.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,15,16,24,25,33,34-octakis(4-tert-butylphenyl)-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-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene is sourced from PubChem (CID 177418114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).