7,20,33,49-tetraphenyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentaconta-1,3,5(10),6,8,11,13,15,17(26),18(23),19,21,24,27(55),28,30(39),31(36),32,34,37,40,42(53),43(52),44,46(51),47,49-heptacosaene

C72H42N8 — CID 134915836

IUPAC7,20,33,49-tetraphenyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentaconta-1,3,5(10),6,8,11,13,15,17(26),18(23),19,21,24,27(55),28,30(39),31(36),32,34,37,40,42(53),43(52),44,46(51),47,49-heptacosaene
SMILESc1ccc(-c2ccc3ccc4c(c3c2)-c2nc-4nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc6ccc(-c7ccccc7)cc6c52)-c2c-4ccc4ccc(-c5ccccc5)cc24)c2ccc4ccc(-c5ccccc5)cc4c32)cc1
InChIInChI=1S/C72H42N8/c1-5-13-41(14-6-1)49-25-21-45-29-33-53-61(57(45)37-49)69-74-65(53)73-66-54-34-30-47-23-27-51(43-17-9-3-10-18-43)39-59(47)63(54)71(75-66)80-72-64-56(36-32-48-24-28-52(40-60(48)64)44-19-11-4-12-20-44)68(79-72)78-70-62-55(67(76-69)77-70)35-31-46-22-26-50(38-58(46)62)42-15-7-2-8-16-42/h1-40H,(H2,73,74,75,76,77,78,79,80)
InChIKeyCNIUMZUYRJEMPD-UHFFFAOYSA-N
MW1019.18 g/mol
LogP18.15
Rot. Bonds4

About 7,20,33,49-tetraphenyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentaconta-1,3,5(10),6,8,11,13,15,17(26),18(23),19,21,24,27(55),28,30(39),31(36),32,34,37,40,42(53),43(52),44,46(51),47,49-heptacosaene

7,20,33,49-tetraphenyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentaconta-1,3,5(10),6,8,11,13,15,17(26),18(23),19,21,24,27(55),28,30(39),31(36),32,34,37,40,42(53),43(52),44,46(51),47,49-heptacosaene (PubChem CID 134915836) has the molecular formula C72H42N8 and a molecular weight of 1019.18 g/mol. Its IUPAC name is 7,20,33,49-tetraphenyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentaconta-1,3,5(10),6,8,11,13,15,17(26),18(23),19,21,24,27(55),28,30(39),31(36),32,34,37,40,42(53),43(52),44,46(51),47,49-heptacosaene.

Molecular Properties

Compound Name7,20,33,49-tetraphenyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentaconta-1,3,5(10),6,8,11,13,15,17(26),18(23),19,21,24,27(55),28,30(39),31(36),32,34,37,40,42(53),43(52),44,46(51),47,49-heptacosaene
PubChem CID134915836
Molecular FormulaC72H42N8
Molecular Weight1019.18 g/mol
Exact Mass1018.35
IUPAC Name7,20,33,49-tetraphenyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentaconta-1,3,5(10),6,8,11,13,15,17(26),18(23),19,21,24,27(55),28,30(39),31(36),32,34,37,40,42(53),43(52),44,46(51),47,49-heptacosaene
SMILESc1ccc(-c2ccc3ccc4c(c3c2)-c2nc-4nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc6ccc(-c7ccccc7)cc6c52)-c2c-4ccc4ccc(-c5ccccc5)cc24)c2ccc4ccc(-c5ccccc5)cc4c32)cc1
InChIInChI=1S/C72H42N8/c1-5-13-41(14-6-1)49-25-21-45-29-33-53-61(57(45)37-49)69-74-65(53)73-66-54-34-30-47-23-27-51(43-17-9-3-10-18-43)39-59(47)63(54)71(75-66)80-72-64-56(36-32-48-24-28-52(40-60(48)64)44-19-11-4-12-20-44)68(79-72)78-70-62-55(67(76-69)77-70)35-31-46-22-26-50(38-58(46)62)42-15-7-2-8-16-42/h1-40H,(H2,73,74,75,76,77,78,79,80)
InChIKeyCNIUMZUYRJEMPD-UHFFFAOYSA-N
XLogP18.15
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.18
LogP ≤ 518.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7,20,33,49-tetraphenyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentaconta-1,3,5(10),6,8,11,13,15,17(26),18(23),19,21,24,27(55),28,30(39),31(36),32,34,37,40,42(53),43(52),44,46(51),47,49-heptacosaene with MolForge

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Related Compounds

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
5,8,14,17-tetraphenyl-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 177487099
2-[1-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 129101507
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
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
2,4,6-tris(2,4-diphenylphenyl)-1,3,5-triazine
CID 171052464
2-[2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 170277591
2-naphthalen-1-yl-4-(7-naphthalen-2-ylnaphthalen-1-yl)-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 176588060
2,4-diphenyl-6-[1-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]-1,3,5-triazine
CID 129101509
2-[2-[4-(3-isocyanophenyl)phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 158503468
2-benzo[c]phenanthren-2-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 157427505
2,4-diphenyl-6-[4-[7-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 121258017

Frequently Asked Questions

What is the IUPAC name of 7,20,33,49-tetraphenyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentaconta-1,3,5(10),6,8,11,13,15,17(26),18(23),19,21,24,27(55),28,30(39),31(36),32,34,37,40,42(53),43(52),44,46(51),47,49-heptacosaene?
The IUPAC name of 7,20,33,49-tetraphenyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentaconta-1,3,5(10),6,8,11,13,15,17(26),18(23),19,21,24,27(55),28,30(39),31(36),32,34,37,40,42(53),43(52),44,46(51),47,49-heptacosaene (CID 134915836) is 7,20,33,49-tetraphenyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentaconta-1,3,5(10),6,8,11,13,15,17(26),18(23),19,21,24,27(55),28,30(39),31(36),32,34,37,40,42(53),43(52),44,46(51),47,49-heptacosaene.
What is the SMILES notation for 7,20,33,49-tetraphenyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentaconta-1,3,5(10),6,8,11,13,15,17(26),18(23),19,21,24,27(55),28,30(39),31(36),32,34,37,40,42(53),43(52),44,46(51),47,49-heptacosaene?
The canonical SMILES for 7,20,33,49-tetraphenyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentaconta-1,3,5(10),6,8,11,13,15,17(26),18(23),19,21,24,27(55),28,30(39),31(36),32,34,37,40,42(53),43(52),44,46(51),47,49-heptacosaene is c1ccc(-c2ccc3ccc4c(c3c2)-c2nc-4nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc6ccc(-c7ccccc7)cc6c52)-c2c-4ccc4ccc(-c5ccccc5)cc24)c2ccc4ccc(-c5ccccc5)cc4c32)cc1.
What is the InChIKey of 7,20,33,49-tetraphenyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentaconta-1,3,5(10),6,8,11,13,15,17(26),18(23),19,21,24,27(55),28,30(39),31(36),32,34,37,40,42(53),43(52),44,46(51),47,49-heptacosaene?
The InChIKey is CNIUMZUYRJEMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H42N8/c1-5-13-41(14-6-1)49-25-21-45-29-33-53-61(57(45)37-49)69-74-65(53)73-66-54-34-30-47-23-27-51(43-17-9-3-10-18-43)39-59(47)63(54)71(75-66)80-72-64-56(36-32-48-24-28-52(40-60(48)64)44-19-11-4-12-20-44)68(79-72)78-70-62-55(67(76-69)77-70)35-31-46-22-26-50(38-58(46)62)42-15-7-2-8-16-42/h1-40H,(H2,73,74,75,76,77,78,79,80).
What are the key properties of 7,20,33,49-tetraphenyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentaconta-1,3,5(10),6,8,11,13,15,17(26),18(23),19,21,24,27(55),28,30(39),31(36),32,34,37,40,42(53),43(52),44,46(51),47,49-heptacosaene?
7,20,33,49-tetraphenyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentaconta-1,3,5(10),6,8,11,13,15,17(26),18(23),19,21,24,27(55),28,30(39),31(36),32,34,37,40,42(53),43(52),44,46(51),47,49-heptacosaene has a molecular weight of 1019.18 g/mol, XLogP of 18.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,20,33,49-tetraphenyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.018,23.030,39.031,36.043,52.046,51]hexapentaconta-1,3,5(10),6,8,11,13,15,17(26),18(23),19,21,24,27(55),28,30(39),31(36),32,34,37,40,42(53),43(52),44,46(51),47,49-heptacosaene is sourced from PubChem (CID 134915836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).