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

C35H21N3S2 — CID 90864166

IUPAC38,40-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
SMILESC1=c2sc(c3ccccc23)=Cc2[nH]c(c3ccccc23)C=c2sc(c3cccnc23)=Cc2[nH]c1c1ccccc21
InChIInChI=1S/C35H21N3S2/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/h1-19,37-38H
InChIKeyAVGPIGYSOVSREK-UHFFFAOYSA-N
MW547.71 g/mol
LogP6.10
Rot. Bonds

About 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

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 (PubChem CID 90864166) has the molecular formula C35H21N3S2 and a molecular weight of 547.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name38,40-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
PubChem CID90864166
Molecular FormulaC35H21N3S2
Molecular Weight547.71 g/mol
Exact Mass547.12
IUPAC Name38,40-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
SMILESC1=c2sc(c3ccccc23)=Cc2[nH]c(c3ccccc23)C=c2sc(c3cccnc23)=Cc2[nH]c1c1ccccc21
InChIInChI=1S/C35H21N3S2/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/h1-19,37-38H
InChIKeyAVGPIGYSOVSREK-UHFFFAOYSA-N
XLogP6.10
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.71
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 90864166) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=c2sc(c3ccccc23)=Cc2[nH]c(c3ccccc23)C=c2sc(c3cccnc23)=Cc2[nH]c1c1ccccc21.
What is the InChIKey of 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?
The InChIKey is AVGPIGYSOVSREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3S2/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/h1-19,37-38H.
What are the key properties of 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?
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 has a molecular weight of 547.71 g/mol, XLogP of 6.10, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90864166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).