(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

C32H20N8 — CID 135963044

IUPAC(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
SMILESc1ccc2c(c1)C1=N/C2=N\c2[nH]c(c3ccccc23)/N=C2\NC(/N=c3\[nH]/c(c4ccccc34)=N\1)c1ccccc12
InChIInChI=1S/C32H20N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16,25,35H,(H,33,38)(H,34,36,37,39,40)
InChIKeyFKTSPHHPVWCHOB-UHFFFAOYSA-N
MW516.57 g/mol
LogP5.12
Rot. Bonds

About (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

(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 (PubChem CID 135963044) has the molecular formula C32H20N8 and a molecular weight of 516.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135963044
Molecular FormulaC32H20N8
Molecular Weight516.57 g/mol
Exact Mass516.18
IUPAC Name(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
SMILESc1ccc2c(c1)C1=N/C2=N\c2[nH]c(c3ccccc23)/N=C2\NC(/N=c3\[nH]/c(c4ccccc34)=N\1)c1ccccc12
InChIInChI=1S/C32H20N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16,25,35H,(H,33,38)(H,34,36,37,39,40)
InChIKeyFKTSPHHPVWCHOB-UHFFFAOYSA-N
XLogP5.12
TPSA105.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
copper;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-1,3,6,8,10,12,14,16,18,20,22,24,26,30(37),31,33,35-heptadecaen-5-one
CID 173156447
(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
(1Z,19Z,29Z)-2,11,20,37,38,39,40-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,4,6,8,10(40),11,13,15,17,19,22,24,26,28(38),29,31,33,35-octadecaene
CID 164823751
(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
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
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
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
(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
2-[4-[[(2E,28Z)-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),13(18),14,16,19,21(38),22,24,26,28,30,32,34-octadecaen-14-yl]oxy]phenyl]ethanamine
CID 167387676

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is c1ccc2c(c1)C1=N/C2=N\c2[nH]c(c3ccccc23)/N=C2\NC(/N=c3\[nH]/c(c4ccccc34)=N\1)c1ccccc12.
What is the InChIKey of (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?
The InChIKey is FKTSPHHPVWCHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16,25,35H,(H,33,38)(H,34,36,37,39,40).
What are the key properties of (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?
(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 has a molecular weight of 516.57 g/mol, XLogP of 5.12, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135963044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).