(2Z,19Z,22Z,39Z)-2,11,20,22,31,40,48,56,57,58,59,60,61-tridecazatetradecacyclo[19.19.15.11,47.13,10.112,19.121,49.123,30.132,39.04,9.013,18.024,29.033,38.041,46.050,55]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28,30,32(58),33,35,37,39,41,43,45,47(57),49(56),50,52,54-octacosaene

C48H27N13 — CID 177400757

IUPAC(2Z,19Z,22Z,39Z)-2,11,20,22,31,40,48,56,57,58,59,60,61-tridecazatetradecacyclo[19.19.15.11,47.13,10.112,19.121,49.123,30.132,39.04,9.013,18.024,29.033,38.041,46.050,55]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28,30,32(58),33,35,37,39,41,43,45,47(57),49(56),50,52,54-octacosaene
SMILESc1ccc2c(c1)C1=N/C2=N\C23N=C(NC4=NC(/N=c5\[nH]/c(c6ccccc56)=N\1)(/N=C1/N=C(/N=c5/[nH]/c(c6ccccc56)=N/2)c2ccccc21)c1ccccc14)c1ccccc13
InChIInChI=1S/C48H27N13/c1-5-17-29-25(13-1)37-49-38-26-14-2-6-18-30(26)42(52-38)58-48-36-24-12-10-22-34(36)46(61-48)55-45-33-21-9-11-23-35(33)47(60-45,56-41(29)51-37)57-43-31-19-7-3-15-27(31)39(53-43)50-40-28-16-4-8-20-32(28)44(54-40)59-48/h1-24H,(H,55,60,61)(H,49,51,52,56,58)(H,50,53,54,57,59)
InChIKeyQIKUUEMMZLKXHP-UHFFFAOYSA-N
MW785.84 g/mol
LogP5.00
Rot. Bonds

About (2Z,19Z,22Z,39Z)-2,11,20,22,31,40,48,56,57,58,59,60,61-tridecazatetradecacyclo[19.19.15.11,47.13,10.112,19.121,49.123,30.132,39.04,9.013,18.024,29.033,38.041,46.050,55]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28,30,32(58),33,35,37,39,41,43,45,47(57),49(56),50,52,54-octacosaene

(2Z,19Z,22Z,39Z)-2,11,20,22,31,40,48,56,57,58,59,60,61-tridecazatetradecacyclo[19.19.15.11,47.13,10.112,19.121,49.123,30.132,39.04,9.013,18.024,29.033,38.041,46.050,55]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28,30,32(58),33,35,37,39,41,43,45,47(57),49(56),50,52,54-octacosaene (PubChem CID 177400757) has the molecular formula C48H27N13 and a molecular weight of 785.84 g/mol. Its IUPAC name is (2Z,19Z,22Z,39Z)-2,11,20,22,31,40,48,56,57,58,59,60,61-tridecazatetradecacyclo[19.19.15.11,47.13,10.112,19.121,49.123,30.132,39.04,9.013,18.024,29.033,38.041,46.050,55]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28,30,32(58),33,35,37,39,41,43,45,47(57),49(56),50,52,54-octacosaene.

Molecular Properties

Compound Name(2Z,19Z,22Z,39Z)-2,11,20,22,31,40,48,56,57,58,59,60,61-tridecazatetradecacyclo[19.19.15.11,47.13,10.112,19.121,49.123,30.132,39.04,9.013,18.024,29.033,38.041,46.050,55]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28,30,32(58),33,35,37,39,41,43,45,47(57),49(56),50,52,54-octacosaene
PubChem CID177400757
Molecular FormulaC48H27N13
Molecular Weight785.84 g/mol
Exact Mass785.25
IUPAC Name(2Z,19Z,22Z,39Z)-2,11,20,22,31,40,48,56,57,58,59,60,61-tridecazatetradecacyclo[19.19.15.11,47.13,10.112,19.121,49.123,30.132,39.04,9.013,18.024,29.033,38.041,46.050,55]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28,30,32(58),33,35,37,39,41,43,45,47(57),49(56),50,52,54-octacosaene
SMILESc1ccc2c(c1)C1=N/C2=N\C23N=C(NC4=NC(/N=c5\[nH]/c(c6ccccc56)=N\1)(/N=C1/N=C(/N=c5/[nH]/c(c6ccccc56)=N/2)c2ccccc21)c1ccccc14)c1ccccc13
InChIInChI=1S/C48H27N13/c1-5-17-29-25(13-1)37-49-38-26-14-2-6-18-30(26)42(52-38)58-48-36-24-12-10-22-34(36)46(61-48)55-45-33-21-9-11-23-35(33)47(60-45,56-41(29)51-37)57-43-31-19-7-3-15-27(31)39(53-43)50-40-28-16-4-8-20-32(28)44(54-40)59-48/h1-24H,(H,55,60,61)(H,49,51,52,56,58)(H,50,53,54,57,59)
InChIKeyQIKUUEMMZLKXHP-UHFFFAOYSA-N
XLogP5.00
TPSA167.21 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.84
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2Z,19Z,22Z,39Z)-2,11,20,22,31,40,48,56,57,58,59,60,61-tridecazatetradecacyclo[19.19.15.11,47.13,10.112,19.121,49.123,30.132,39.04,9.013,18.024,29.033,38.041,46.050,55]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28,30,32(58),33,35,37,39,41,43,45,47(57),49(56),50,52,54-octacosaene 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
22-methyl-2,11,20,23,25,33,34,35,36-nonaza-22-azoniaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13,15,17,19,21,24(34),25,27,29,31-heptadecaene
CID 136679465
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(40),11,13,15,17,19,21(38),22,24,26,28,30,32,35-nonadecaene
CID 172952164
(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(36),3,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-octadecaen-5-one
CID 135553902
(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
(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
(10,10-diiodo-14-phosphanyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)phosphane
CID 163548439
(9Z,27Z,35Z,37Z,45Z)-9,18,27,36,37,46,47,48,49,50,51-undecazadodecacyclo[17.17.10.11,8.110,17.119,26.128,35.138,45.02,7.011,16.020,25.029,34.039,44]henpentaconta-2,4,6,9,11,13,15,17,20,22,24,27,29,31,33,35,37,39,41,43,45-henicosaene
CID 162471810
spiro[5H-indeno[1,2-b]carbazole-11,9'-fluorene]
CID 67472219
29-ethyl-20-methyl-2,11,38,39,40,41-hexazanonacyclo[29.6.1.13,10.112,19.121,28.04,9.013,18.022,27.032,37]hentetraconta-1,3(41),4,6,8,10,12,14,16,18,20,22,24,26,28(39),30,32,34,36-nonadecaene
CID 136636388
spiro[11H-indeno[2,1-a]carbazole-12,9'-fluorene]
CID 118343947
spiro[benzo[a]fluorene-11,1'-cyclononane]
CID 143254805

Frequently Asked Questions

What is the IUPAC name of (2Z,19Z,22Z,39Z)-2,11,20,22,31,40,48,56,57,58,59,60,61-tridecazatetradecacyclo[19.19.15.11,47.13,10.112,19.121,49.123,30.132,39.04,9.013,18.024,29.033,38.041,46.050,55]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28,30,32(58),33,35,37,39,41,43,45,47(57),49(56),50,52,54-octacosaene?
The IUPAC name of (2Z,19Z,22Z,39Z)-2,11,20,22,31,40,48,56,57,58,59,60,61-tridecazatetradecacyclo[19.19.15.11,47.13,10.112,19.121,49.123,30.132,39.04,9.013,18.024,29.033,38.041,46.050,55]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28,30,32(58),33,35,37,39,41,43,45,47(57),49(56),50,52,54-octacosaene (CID 177400757) is (2Z,19Z,22Z,39Z)-2,11,20,22,31,40,48,56,57,58,59,60,61-tridecazatetradecacyclo[19.19.15.11,47.13,10.112,19.121,49.123,30.132,39.04,9.013,18.024,29.033,38.041,46.050,55]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28,30,32(58),33,35,37,39,41,43,45,47(57),49(56),50,52,54-octacosaene.
What is the SMILES notation for (2Z,19Z,22Z,39Z)-2,11,20,22,31,40,48,56,57,58,59,60,61-tridecazatetradecacyclo[19.19.15.11,47.13,10.112,19.121,49.123,30.132,39.04,9.013,18.024,29.033,38.041,46.050,55]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28,30,32(58),33,35,37,39,41,43,45,47(57),49(56),50,52,54-octacosaene?
The canonical SMILES for (2Z,19Z,22Z,39Z)-2,11,20,22,31,40,48,56,57,58,59,60,61-tridecazatetradecacyclo[19.19.15.11,47.13,10.112,19.121,49.123,30.132,39.04,9.013,18.024,29.033,38.041,46.050,55]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28,30,32(58),33,35,37,39,41,43,45,47(57),49(56),50,52,54-octacosaene is c1ccc2c(c1)C1=N/C2=N\C23N=C(NC4=NC(/N=c5\[nH]/c(c6ccccc56)=N\1)(/N=C1/N=C(/N=c5/[nH]/c(c6ccccc56)=N/2)c2ccccc21)c1ccccc14)c1ccccc13.
What is the InChIKey of (2Z,19Z,22Z,39Z)-2,11,20,22,31,40,48,56,57,58,59,60,61-tridecazatetradecacyclo[19.19.15.11,47.13,10.112,19.121,49.123,30.132,39.04,9.013,18.024,29.033,38.041,46.050,55]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28,30,32(58),33,35,37,39,41,43,45,47(57),49(56),50,52,54-octacosaene?
The InChIKey is QIKUUEMMZLKXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N13/c1-5-17-29-25(13-1)37-49-38-26-14-2-6-18-30(26)42(52-38)58-48-36-24-12-10-22-34(36)46(61-48)55-45-33-21-9-11-23-35(33)47(60-45,56-41(29)51-37)57-43-31-19-7-3-15-27(31)39(53-43)50-40-28-16-4-8-20-32(28)44(54-40)59-48/h1-24H,(H,55,60,61)(H,49,51,52,56,58)(H,50,53,54,57,59).
What are the key properties of (2Z,19Z,22Z,39Z)-2,11,20,22,31,40,48,56,57,58,59,60,61-tridecazatetradecacyclo[19.19.15.11,47.13,10.112,19.121,49.123,30.132,39.04,9.013,18.024,29.033,38.041,46.050,55]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28,30,32(58),33,35,37,39,41,43,45,47(57),49(56),50,52,54-octacosaene?
(2Z,19Z,22Z,39Z)-2,11,20,22,31,40,48,56,57,58,59,60,61-tridecazatetradecacyclo[19.19.15.11,47.13,10.112,19.121,49.123,30.132,39.04,9.013,18.024,29.033,38.041,46.050,55]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28,30,32(58),33,35,37,39,41,43,45,47(57),49(56),50,52,54-octacosaene has a molecular weight of 785.84 g/mol, XLogP of 5.00, 0 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,19Z,22Z,39Z)-2,11,20,22,31,40,48,56,57,58,59,60,61-tridecazatetradecacyclo[19.19.15.11,47.13,10.112,19.121,49.123,30.132,39.04,9.013,18.024,29.033,38.041,46.050,55]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28,30,32(58),33,35,37,39,41,43,45,47(57),49(56),50,52,54-octacosaene is sourced from PubChem (CID 177400757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).