(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

C33H21N7 — CID 164823751

IUPAC(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
SMILESC1=c2\[nH]/c(c3ccccc23)=N\C2N=C(/N=c3\[nH]/c(c4ccccc34)=N\C3N=C/1c1ccccc13)c1ccccc12
InChIInChI=1S/C33H21N7/c1-3-11-20-18(9-1)26-17-27-19-10-2-4-12-21(19)29(35-27)37-31-23-14-6-8-16-25(23)33(39-31)40-32-24-15-7-5-13-22(24)30(38-32)36-28(20)34-26/h1-17,28,31H,(H,35,37)(H,36,38,39,40)/b27-17-
InChIKeyFZOXBCVPAUOSDC-PKAZHMFMSA-N
MW515.58 g/mol
LogP3.96
Rot. Bonds

About (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

(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 (PubChem CID 164823751) has the molecular formula C33H21N7 and a molecular weight of 515.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164823751
Molecular FormulaC33H21N7
Molecular Weight515.58 g/mol
Exact Mass515.19
IUPAC Name(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
SMILESC1=c2\[nH]/c(c3ccccc23)=N\C2N=C(/N=c3\[nH]/c(c4ccccc34)=N\C3N=C/1c1ccccc13)c1ccccc12
InChIInChI=1S/C33H21N7/c1-3-11-20-18(9-1)26-17-27-19-10-2-4-12-21(19)29(35-27)37-31-23-14-6-8-16-25(23)33(39-31)40-32-24-15-7-5-13-22(24)30(38-32)36-28(20)34-26/h1-17,28,31H,(H,35,37)(H,36,38,39,40)/b27-17-
InChIKeyFZOXBCVPAUOSDC-PKAZHMFMSA-N
XLogP3.96
TPSA93.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
24-methylsulfonyl-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-2,4(9),5,7,10,13,15,17,19(39),21,23,25,27,30(37),31,33,35-heptadecaene-6-sulfonic acid
CID 72522829
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
(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
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
2,6-diphenyl-4-[2-(4-triphenylen-2-ylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 135247456
(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
4-(2-methylphenyl)-3,7-diaza-8-azoniatricyclo[4.2.0.02,8]octa-2(8),3,5-triene
CID 91028112
4-phenyl-2-spiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-yl-1,4-dihydroquinazoline
CID 163412132
(2S,4R)-3-azapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene
CID 10490435

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C1=c2\[nH]/c(c3ccccc23)=N\C2N=C(/N=c3\[nH]/c(c4ccccc34)=N\C3N=C/1c1ccccc13)c1ccccc12.
What is the InChIKey of (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?
The InChIKey is FZOXBCVPAUOSDC-PKAZHMFMSA-N. The full InChI is InChI=1S/C33H21N7/c1-3-11-20-18(9-1)26-17-27-19-10-2-4-12-21(19)29(35-27)37-31-23-14-6-8-16-25(23)33(39-31)40-32-24-15-7-5-13-22(24)30(38-32)36-28(20)34-26/h1-17,28,31H,(H,35,37)(H,36,38,39,40)/b27-17-.
What are the key properties of (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?
(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 has a molecular weight of 515.58 g/mol, XLogP of 3.96, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164823751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).