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

C64H34N8 — CID 162265152

IUPAC4-[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
SMILESN#Cc1ccc(-c2c3nc(c(-c4ccc(C#N)cc4)c4[nH]c(nc5nc(nc6[nH]c2c2cc7ccccc7cc62)-c2cc6ccccc6cc2-5)c2cc5ccccc5cc42)-c2cc4ccccc4cc2-3)cc1
InChIInChI=1S/C64H34N8/c65-33-35-17-21-37(22-18-35)55-57-47-25-39-9-1-2-10-40(39)26-48(47)58(67-57)56(38-23-19-36(34-66)20-24-38)60-50-28-42-12-4-6-14-44(42)30-52(50)62(69-60)71-64-54-32-46-16-8-7-15-45(46)31-53(54)63(72-64)70-61-51-29-43-13-5-3-11-41(43)27-49(51)59(55)68-61/h1-32H,(H2,68,69,70,71,72)
InChIKeyGCDPVVRKIQFYEO-UHFFFAOYSA-N
MW915.03 g/mol
LogP15.77
Rot. Bonds2

About 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

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 (PubChem CID 162265152) has the molecular formula C64H34N8 and a molecular weight of 915.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID162265152
Molecular FormulaC64H34N8
Molecular Weight915.03 g/mol
Exact Mass914.29
IUPAC Name4-[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
SMILESN#Cc1ccc(-c2c3nc(c(-c4ccc(C#N)cc4)c4[nH]c(nc5nc(nc6[nH]c2c2cc7ccccc7cc62)-c2cc6ccccc6cc2-5)c2cc5ccccc5cc42)-c2cc4ccccc4cc2-3)cc1
InChIInChI=1S/C64H34N8/c65-33-35-17-21-37(22-18-35)55-57-47-25-39-9-1-2-10-40(39)26-48(47)58(67-57)56(38-23-19-36(34-66)20-24-38)60-50-28-42-12-4-6-14-44(42)30-52(50)62(69-60)71-64-54-32-46-16-8-7-15-45(46)31-53(54)63(72-64)70-61-51-29-43-13-5-3-11-41(43)27-49(51)59(55)68-61/h1-32H,(H2,68,69,70,71,72)
InChIKeyGCDPVVRKIQFYEO-UHFFFAOYSA-N
XLogP15.77
TPSA130.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.03
LogP ≤ 515.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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-[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
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
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
2,15,28,41-tetrakis(3-phenylphenyl)-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 153304979
2,15,28,41-tetrakis(1,3,5-triazin-2-yl)-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 153304898
4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 122448003
4-[3-[4-(2,3-dinaphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169297263
4-[2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 170214643
4-anthracen-1-ylbenzonitrile
CID 151714314
4-[4-(3,6-diphenylcarbazol-9-yl)-3-[4-(3,6-diphenylcarbazol-9-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139496057
4-[4-[4-[4-(2-naphthalen-2-yl-3-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169297341

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(-c2c3nc(c(-c4ccc(C#N)cc4)c4[nH]c(nc5nc(nc6[nH]c2c2cc7ccccc7cc62)-c2cc6ccccc6cc2-5)c2cc5ccccc5cc42)-c2cc4ccccc4cc2-3)cc1.
What is the InChIKey of 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?
The InChIKey is GCDPVVRKIQFYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H34N8/c65-33-35-17-21-37(22-18-35)55-57-47-25-39-9-1-2-10-40(39)26-48(47)58(67-57)56(38-23-19-36(34-66)20-24-38)60-50-28-42-12-4-6-14-44(42)30-52(50)62(69-60)71-64-54-32-46-16-8-7-15-45(46)31-53(54)63(72-64)70-61-51-29-43-13-5-3-11-41(43)27-49(51)59(55)68-61/h1-32H,(H2,68,69,70,71,72).
What are the key properties of 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?
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 has a molecular weight of 915.03 g/mol, XLogP of 15.77, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162265152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).