(1Z,15Z,28Z,40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,32,34,36,38,40,43,45,47,49,51-pentacosaene

C48H30N8 — CID 135991339

IUPAC(1Z,15Z,28Z,40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,32,34,36,38,40,43,45,47,49,51-pentacosaene
SMILESc1ccc2cc3c(cc2c1)/C1=N/c2[nH]c(c4cc5ccccc5cc24)/N=C2\NC(/N=c4/[nH]/c(c5cc6ccccc6cc45)=N\C3N1)c1cc3ccccc3cc12
InChIInChI=1S/C48H30N8/c1-2-10-26-18-34-33(17-25(26)9-1)41-49-42(34)54-44-37-21-29-13-5-6-14-30(29)22-38(37)46(51-44)56-48-40-24-32-16-8-7-15-31(32)23-39(40)47(52-48)55-45-36-20-28-12-4-3-11-27(28)19-35(36)43(50-45)53-41/h1-24,41,47,51H,(H,49,54)(H,52,56)(H,50,53,55)
InChIKeyNDHFQEVILUPRHR-UHFFFAOYSA-N
MW718.82 g/mol
LogP9.58
Rot. Bonds

About (1Z,15Z,28Z,40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,32,34,36,38,40,43,45,47,49,51-pentacosaene

(1Z,15Z,28Z,40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,32,34,36,38,40,43,45,47,49,51-pentacosaene (PubChem CID 135991339) has the molecular formula C48H30N8 and a molecular weight of 718.82 g/mol. Its IUPAC name is (1Z,15Z,28Z,40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,32,34,36,38,40,43,45,47,49,51-pentacosaene.

Molecular Properties

Compound Name(1Z,15Z,28Z,40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,32,34,36,38,40,43,45,47,49,51-pentacosaene
PubChem CID135991339
Molecular FormulaC48H30N8
Molecular Weight718.82 g/mol
Exact Mass718.26
IUPAC Name(1Z,15Z,28Z,40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,32,34,36,38,40,43,45,47,49,51-pentacosaene
SMILESc1ccc2cc3c(cc2c1)/C1=N/c2[nH]c(c4cc5ccccc5cc24)/N=C2\NC(/N=c4/[nH]/c(c5cc6ccccc6cc45)=N\C3N1)c1cc3ccccc3cc12
InChIInChI=1S/C48H30N8/c1-2-10-26-18-34-33(17-25(26)9-1)41-49-42(34)54-44-37-21-29-13-5-6-14-30(29)22-38(37)46(51-44)56-48-40-24-32-16-8-7-15-31(32)23-39(40)47(52-48)55-45-36-20-28-12-4-3-11-27(28)19-35(36)43(50-45)53-41/h1-24,41,47,51H,(H,49,54)(H,52,56)(H,50,53,55)
InChIKeyNDHFQEVILUPRHR-UHFFFAOYSA-N
XLogP9.58
TPSA105.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.82
LogP ≤ 59.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1Z,15Z,28Z,40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,32,34,36,38,40,43,45,47,49,51-pentacosaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1Z,11Z,28Z)-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),20,22,24,26,28,31,33,35-octadecaene
CID 135963044
undecacyclo[26.10.2.29,20.02,27.04,25.06,23.08,21.010,19.012,17.029,38.031,36]dotetraconta-2(27),3,5,7,10,12,14,16,18,21,23,25,29,31,33,35,37-heptadecaene
CID 58625358
(10Z,20Z,28Z)-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),2,4,6,8,10,12,14,16,18,20,22,24,26,28,31,33,35-octadecaene
CID 135691305
2,15,28,41,57,58,59,60-octazatetradecacyclo[40.14.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,56.045,54.047,52]hexaconta-1(57),2,4,6,8,10,12,14(60),15,17,19,21,23,25,27(59),28,30,32,34,36,38,40(58),41,43,45,47,49,51,53,55-triacontaene
CID 172514729
(10Z,20Z)-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(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),31,33,35-octadecaene
CID 135475346
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-(3-cyclooctylnaphthalen-2-yl)pyridine
CID 102473918
5-[4-(2,4-dinaphthalen-1-yl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-2-yl]benzo[b]carbazole
CID 166700827
12-[1-[2-naphthalen-1-yl-4-(9-phenylcarbazol-3-yl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 167043912
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
1-[3-(2-dibenzofuran-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)naphthalen-2-yl]-[1]benzofuro[2,3-b]quinoline
CID 166800136
2-(4-naphthalen-1-ylphenyl)-6-[2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-1,2-dihydro-1,3,5-triazine
CID 145340320

Frequently Asked Questions

What is the IUPAC name of (1Z,15Z,28Z,40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,32,34,36,38,40,43,45,47,49,51-pentacosaene?
The IUPAC name of (1Z,15Z,28Z,40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,32,34,36,38,40,43,45,47,49,51-pentacosaene (CID 135991339) is (1Z,15Z,28Z,40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,32,34,36,38,40,43,45,47,49,51-pentacosaene.
What is the SMILES notation for (1Z,15Z,28Z,40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,32,34,36,38,40,43,45,47,49,51-pentacosaene?
The canonical SMILES for (1Z,15Z,28Z,40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,32,34,36,38,40,43,45,47,49,51-pentacosaene is c1ccc2cc3c(cc2c1)/C1=N/c2[nH]c(c4cc5ccccc5cc24)/N=C2\NC(/N=c4/[nH]/c(c5cc6ccccc6cc45)=N\C3N1)c1cc3ccccc3cc12.
What is the InChIKey of (1Z,15Z,28Z,40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,32,34,36,38,40,43,45,47,49,51-pentacosaene?
The InChIKey is NDHFQEVILUPRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N8/c1-2-10-26-18-34-33(17-25(26)9-1)41-49-42(34)54-44-37-21-29-13-5-6-14-30(29)22-38(37)46(51-44)56-48-40-24-32-16-8-7-15-31(32)23-39(40)47(52-48)55-45-36-20-28-12-4-3-11-27(28)19-35(36)43(50-45)53-41/h1-24,41,47,51H,(H,49,54)(H,52,56)(H,50,53,55).
What are the key properties of (1Z,15Z,28Z,40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,32,34,36,38,40,43,45,47,49,51-pentacosaene?
(1Z,15Z,28Z,40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,32,34,36,38,40,43,45,47,49,51-pentacosaene has a molecular weight of 718.82 g/mol, XLogP of 9.58, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,15Z,28Z,40Z)-2,15,28,41,53,54,55,56-octazatridecacyclo[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-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,32,34,36,38,40,43,45,47,49,51-pentacosaene is sourced from PubChem (CID 135991339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).