28,41-bis(2,3,4,5,6-pentadeuteriophenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene

C62H36N6 — CID 158462938

IUPAC28,41-bis(2,3,4,5,6-pentadeuteriophenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene
SMILES[2H]c1c([2H])c([2H])c(-c2c3nc(c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4[nH]c(nc5nc(nc6[nH]c2c2cc7ccccc7cc62)-c2cc6ccccc6cc2-5)c2cc5ccccc5cc42)-c2cc4ccccc4cc2-3)c([2H])c1[2H]
InChIInChI=1S/C62H36N6/c1-3-15-35(16-4-1)53-55-45-27-37-19-7-8-20-38(37)28-46(45)56(63-55)54(36-17-5-2-6-18-36)58-48-30-40-22-10-12-24-42(40)32-50(48)60(65-58)67-62-52-34-44-26-14-13-25-43(44)33-51(52)61(68-62)66-59-49-31-41-23-11-9-21-39(41)29-47(49)57(53)64-59/h1-34H,(H2,64,65,66,67,68)/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D
InChIKeyRSKAWHQQILBNDK-IAYLIHTGSA-N
MW875.07 g/mol
LogP16.03
Rot. Bonds2

About 28,41-bis(2,3,4,5,6-pentadeuteriophenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene

28,41-bis(2,3,4,5,6-pentadeuteriophenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene (PubChem CID 158462938) has the molecular formula C62H36N6 and a molecular weight of 875.07 g/mol. Its IUPAC name is 28,41-bis(2,3,4,5,6-pentadeuteriophenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene.

Molecular Properties

Compound Name28,41-bis(2,3,4,5,6-pentadeuteriophenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene
PubChem CID158462938
Molecular FormulaC62H36N6
Molecular Weight875.07 g/mol
Exact Mass874.36
IUPAC Name28,41-bis(2,3,4,5,6-pentadeuteriophenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene
SMILES[2H]c1c([2H])c([2H])c(-c2c3nc(c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4[nH]c(nc5nc(nc6[nH]c2c2cc7ccccc7cc62)-c2cc6ccccc6cc2-5)c2cc5ccccc5cc42)-c2cc4ccccc4cc2-3)c([2H])c1[2H]
InChIInChI=1S/C62H36N6/c1-3-15-35(16-4-1)53-55-45-27-37-19-7-8-20-38(37)28-46(45)56(63-55)54(36-17-5-2-6-18-36)58-48-30-40-22-10-12-24-42(40)32-50(48)60(65-58)67-62-52-34-44-26-14-13-25-43(44)33-51(52)61(68-62)66-59-49-31-41-23-11-9-21-39(41)29-47(49)57(53)64-59/h1-34H,(H2,64,65,66,67,68)/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D
InChIKeyRSKAWHQQILBNDK-IAYLIHTGSA-N
XLogP16.03
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.07
LogP ≤ 516.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 28,41-bis(2,3,4,5,6-pentadeuteriophenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene with MolForge

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Related Compounds

28,41-bis(4-methylphenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene
CID 158423386
4-[41-(4-cyanophenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaen-28-yl]benzonitrile
CID 162265152
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
15,41-bis(2,3,4,5,6-pentadeuteriophenyl)-2,53,55-triaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene;platinum(2+)
CID 162462567
2-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 171417681
2,15,28,41-tetrakis(2,4-dimethylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene
CID 153304963
4-[28-(4-cyanophenyl)-41-(4-isocyanophenyl)-15-(4-methylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzonitrile
CID 159864182
2,11,20,29,43,44,45,46-octazadecacyclo[28.12.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36.037,42]hexatetraconta-1,3,5,7,9,11,13,15,17,19(45),20,22,24,26,28,30(43),31,33,35,37,39,41-docosaene
CID 177490392
2-naphtho[2,3-b][1]benzofuran-4-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenanthren-9-yl-1,3,5-triazine
CID 163618516
2-naphtho[2,3-b][1]benzofuran-2-yl-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 163512941
2,4-dinaphthalen-2-yl-6-[7-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-1,3,5-triazine
CID 164970097
2-[5-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 166022151

Frequently Asked Questions

What is the IUPAC name of 28,41-bis(2,3,4,5,6-pentadeuteriophenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene?
The IUPAC name of 28,41-bis(2,3,4,5,6-pentadeuteriophenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene (CID 158462938) is 28,41-bis(2,3,4,5,6-pentadeuteriophenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene.
What is the SMILES notation for 28,41-bis(2,3,4,5,6-pentadeuteriophenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene?
The canonical SMILES for 28,41-bis(2,3,4,5,6-pentadeuteriophenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene is [2H]c1c([2H])c([2H])c(-c2c3nc(c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4[nH]c(nc5nc(nc6[nH]c2c2cc7ccccc7cc62)-c2cc6ccccc6cc2-5)c2cc5ccccc5cc42)-c2cc4ccccc4cc2-3)c([2H])c1[2H].
What is the InChIKey of 28,41-bis(2,3,4,5,6-pentadeuteriophenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene?
The InChIKey is RSKAWHQQILBNDK-IAYLIHTGSA-N. The full InChI is InChI=1S/C62H36N6/c1-3-15-35(16-4-1)53-55-45-27-37-19-7-8-20-38(37)28-46(45)56(63-55)54(36-17-5-2-6-18-36)58-48-30-40-22-10-12-24-42(40)32-50(48)60(65-58)67-62-52-34-44-26-14-13-25-43(44)33-51(52)61(68-62)66-59-49-31-41-23-11-9-21-39(41)29-47(49)57(53)64-59/h1-34H,(H2,64,65,66,67,68)/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D.
What are the key properties of 28,41-bis(2,3,4,5,6-pentadeuteriophenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene?
28,41-bis(2,3,4,5,6-pentadeuteriophenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene has a molecular weight of 875.07 g/mol, XLogP of 16.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 28,41-bis(2,3,4,5,6-pentadeuteriophenyl)-2,15,53,54,55,56-hexazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene is sourced from PubChem (CID 158462938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).