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(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene

C32H20N8 — CID 71150965

IUPAC2,11,20,29,37,38,39,40-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(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene
SMILESc1ccc2c(c1)C1=NC3NC(N=C4N=C(/N=c5\[nH]/c(c6ccccc56)=N\C2=N1)c1ccccc14)c1ccccc13
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/h1-16,25-26,33H,(H,34,35,36,37,38,39,40)
InChIKeyBAAXGDIYTOVABV-UHFFFAOYSA-N
MW516.57 g/mol
LogP4.14
Rot. Bonds

About 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(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene

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(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene (PubChem CID 71150965) has the molecular formula C32H20N8 and a molecular weight of 516.57 g/mol. Its IUPAC name is 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(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene.

Molecular Properties

Compound Name2,11,20,29,37,38,39,40-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(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene
PubChem CID71150965
Molecular FormulaC32H20N8
Molecular Weight516.57 g/mol
Exact Mass516.18
IUPAC Name2,11,20,29,37,38,39,40-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(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene
SMILESc1ccc2c(c1)C1=NC3NC(N=C4N=C(/N=c5\[nH]/c(c6ccccc56)=N\C2=N1)c1ccccc14)c1ccccc13
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/h1-16,25-26,33H,(H,34,35,36,37,38,39,40)
InChIKeyBAAXGDIYTOVABV-UHFFFAOYSA-N
XLogP4.14
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene with MolForge

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Related Compounds

(19Z,29Z)-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(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene
CID 25021863
2-({4-[(1-imino-2,3-dihydro-1H-isoindol-2-yl)methyl]phenyl}methyl)-2,3-dihydro-1H-isoindol-1-imine
CID 3317391
[2(3~1~)Z,4(5~1~)Z,5~3~(6)Z,7~3~(8)Z]-1~1~H,5~2~H-2,4,6,8-Tetraaza-1,3,5,7(1,3)-tetra(benzo[f]isoindola)cyclooctaphane-2,4,5,7-tetraene
CID 135993866
2,11,20,29,38,46,47,48,49,50-Decazaundecacyclo[37.6.1.13,10.112,19.121,28.130,37.04,9.013,18.022,27.031,36.040,45]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,37,39,41,43-tricosaene
CID 152743459
Aluminum;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,13,15,17,19(39),20,22,24,26,28,31,33,35-octadecaene;chloride
CID 155817537
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),22,24,26,28,31,33,35-nonadecaene
CID 157770497
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(53),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27(55),28,30,32,34,36,38,40(54),43,45,47,49,51-heptacosaene
CID 170852240
2h-Phthalocyanine
CID 129860946
gadolinium(3+);(35Z,52Z)-10,27,36,44,53,55,57,58-octaza-54,56,59-triazanidatetradecacyclo[17.17.17.11,43.12,9.111,18.119,26.128,35.145,52.03,8.012,17.020,25.029,34.037,42.046,51]nonapentaconta-3,5,7,9,11(58),12,14,16,20,22,24,26(57),27,29,31,33,35,37,39,41,43(55),44,46,48,50,52-hexacosaene
CID 134938384
(54Z)-2,11,28,37,46,55,56,57,58,59,60-undecaza-1-indahexadecacyclo[27.26.1.112,19.120,27.120,54.138,45.02,10.03,38.04,9.013,18.021,26.030,35.036,56.039,44.047,55.048,53]hexaconta-4,6,8,10,12(60),13,15,17,21,23,25,27(59),28,30,32,34,36,39,41,43,45(58),46,48,50,52,54(57)-hexacosaene
CID 134938405
(54Z)-2,11,28,37,46,55,56,57,58,59,60-undecaza-1-thallahexadecacyclo[27.26.1.112,19.120,27.120,54.138,45.02,10.03,38.04,9.013,18.021,26.030,35.036,56.039,44.047,55.048,53]hexaconta-4,6,8,10,12(60),13,15,17,21,23,25,27(59),28,30,32,34,36,39,41,43,45(58),46,48,50,52,54(57)-hexacosaene
CID 134938406
(1R,2Z,19Z,21R,37Z,54Z)-2,11,20,29,38,46,55,57,59,60-decaza-56,58,61-triazanidatetradecacyclo[19.17.17.11,45.13,10.112,19.121,28.130,37.147,54.04,9.013,18.022,27.031,36.039,44.048,53]henhexaconta-2,4,6,8,10,12(60),13,15,17,19,22,24,26,28(59),29,31,33,35,37,39,41,43,45(57),46,48,50,52,54-octacosaene;gadolinium(3+)
CID 139054496

Frequently Asked Questions

What is the IUPAC name of 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(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene?
The IUPAC name of 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(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene (CID 71150965) is 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(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene.
What is the SMILES notation for 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(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene?
The canonical SMILES for 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(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene is c1ccc2c(c1)C1=NC3NC(N=C4N=C(/N=c5\[nH]/c(c6ccccc56)=N\C2=N1)c1ccccc14)c1ccccc13.
What is the InChIKey of 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(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene?
The InChIKey is BAAXGDIYTOVABV-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/h1-16,25-26,33H,(H,34,35,36,37,38,39,40).
What are the key properties of 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(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene?
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(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene has a molecular weight of 516.57 g/mol, XLogP of 4.14, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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(39),13,15,17,19,22,24,26,29,31,33,35-octadecaene is sourced from PubChem (CID 71150965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).