(1Z,20Z,28Z)-38,40-dithia-5,37,39-triazanonacyclo[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(27),23,28,31,33,35-heptadecaene

C35H23N3S2 — CID 163927794

IUPAC(1Z,20Z,28Z)-38,40-dithia-5,37,39-triazanonacyclo[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(27),23,28,31,33,35-heptadecaene
SMILESC1=Cc2c(/c3s/c2=C\C2=NC(=Cc4sc(c5ncccc45)/C=C4\NC(/C=3)c3ccccc34)c3ccccc32)CC1
InChIInChI=1S/C35H23N3S2/c1-2-9-21-20(8-1)27-16-31-24-12-5-6-13-25(24)32(39-31)17-28-22-10-3-4-11-23(22)30(38-28)19-34-35-26(14-7-15-36-35)33(40-34)18-29(21)37-27/h1-5,7-12,14-19,28,38H,6,13H2/b29-18?,30-19-,31-16-,32-17-
InChIKeyRFZUSXPWPIZVNT-YRIWMDGSSA-N
MW549.72 g/mol
LogP7.04
Rot. Bonds

About (1Z,20Z,28Z)-38,40-dithia-5,37,39-triazanonacyclo[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(27),23,28,31,33,35-heptadecaene

(1Z,20Z,28Z)-38,40-dithia-5,37,39-triazanonacyclo[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(27),23,28,31,33,35-heptadecaene (PubChem CID 163927794) has the molecular formula C35H23N3S2 and a molecular weight of 549.72 g/mol. Its IUPAC name is (1Z,20Z,28Z)-38,40-dithia-5,37,39-triazanonacyclo[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(27),23,28,31,33,35-heptadecaene.

Molecular Properties

Compound Name(1Z,20Z,28Z)-38,40-dithia-5,37,39-triazanonacyclo[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(27),23,28,31,33,35-heptadecaene
PubChem CID163927794
Molecular FormulaC35H23N3S2
Molecular Weight549.72 g/mol
Exact Mass549.13
IUPAC Name(1Z,20Z,28Z)-38,40-dithia-5,37,39-triazanonacyclo[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(27),23,28,31,33,35-heptadecaene
SMILESC1=Cc2c(/c3s/c2=C\C2=NC(=Cc4sc(c5ncccc45)/C=C4\NC(/C=3)c3ccccc34)c3ccccc32)CC1
InChIInChI=1S/C35H23N3S2/c1-2-9-21-20(8-1)27-16-31-24-12-5-6-13-25(24)32(39-31)17-28-22-10-3-4-11-23(22)30(38-28)19-34-35-26(14-7-15-36-35)33(40-34)18-29(21)37-27/h1-5,7-12,14-19,28,38H,6,13H2/b29-18?,30-19-,31-16-,32-17-
InChIKeyRFZUSXPWPIZVNT-YRIWMDGSSA-N
XLogP7.04
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1Z,20Z,28Z)-38,40-dithia-5,37,39-triazanonacyclo[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(27),23,28,31,33,35-heptadecaene with MolForge

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Related Compounds

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12-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9,10-dihydro-[1]benzothiolo[2,3-a]carbazole
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38,40-dithia-5,37,39-triazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene
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Frequently Asked Questions

What is the IUPAC name of (1Z,20Z,28Z)-38,40-dithia-5,37,39-triazanonacyclo[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(27),23,28,31,33,35-heptadecaene?
The IUPAC name of (1Z,20Z,28Z)-38,40-dithia-5,37,39-triazanonacyclo[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(27),23,28,31,33,35-heptadecaene (CID 163927794) is (1Z,20Z,28Z)-38,40-dithia-5,37,39-triazanonacyclo[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(27),23,28,31,33,35-heptadecaene.
What is the SMILES notation for (1Z,20Z,28Z)-38,40-dithia-5,37,39-triazanonacyclo[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(27),23,28,31,33,35-heptadecaene?
The canonical SMILES for (1Z,20Z,28Z)-38,40-dithia-5,37,39-triazanonacyclo[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(27),23,28,31,33,35-heptadecaene is C1=Cc2c(/c3s/c2=C\C2=NC(=Cc4sc(c5ncccc45)/C=C4\NC(/C=3)c3ccccc34)c3ccccc32)CC1.
What is the InChIKey of (1Z,20Z,28Z)-38,40-dithia-5,37,39-triazanonacyclo[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(27),23,28,31,33,35-heptadecaene?
The InChIKey is RFZUSXPWPIZVNT-YRIWMDGSSA-N. The full InChI is InChI=1S/C35H23N3S2/c1-2-9-21-20(8-1)27-16-31-24-12-5-6-13-25(24)32(39-31)17-28-22-10-3-4-11-23(22)30(38-28)19-34-35-26(14-7-15-36-35)33(40-34)18-29(21)37-27/h1-5,7-12,14-19,28,38H,6,13H2/b29-18?,30-19-,31-16-,32-17-.
What are the key properties of (1Z,20Z,28Z)-38,40-dithia-5,37,39-triazanonacyclo[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(27),23,28,31,33,35-heptadecaene?
(1Z,20Z,28Z)-38,40-dithia-5,37,39-triazanonacyclo[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(27),23,28,31,33,35-heptadecaene has a molecular weight of 549.72 g/mol, XLogP of 7.04, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,20Z,28Z)-38,40-dithia-5,37,39-triazanonacyclo[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(27),23,28,31,33,35-heptadecaene is sourced from PubChem (CID 163927794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).