39,40,41-trithia-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,8,19,21,31,33-hexaene

C30H48N8S3 — CID 15300379

IUPAC39,40,41-trithia-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,8,19,21,31,33-hexaene
SMILESc1cc2sc1CNCCN1CCNCc3ccc(s3)CNCCN(CCNC2)CCNCc2ccc(s2)CNCC1
InChIInChI=1S/C30H48N8S3/c1-2-26-20-32-8-14-38-17-11-35-23-29-5-3-27(40-29)21-33-9-15-37(13-7-31-19-25(1)39-26)16-10-34-22-28-4-6-30(41-28)24-36-12-18-38/h1-6,31-36H,7-24H2
InChIKeyMANKGKJWKIAOBA-UHFFFAOYSA-N
MW616.97 g/mol
LogP2.44
Rot. Bonds

About 39,40,41-trithia-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,8,19,21,31,33-hexaene

39,40,41-trithia-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,8,19,21,31,33-hexaene (PubChem CID 15300379) has the molecular formula C30H48N8S3 and a molecular weight of 616.97 g/mol. Its IUPAC name is 39,40,41-trithia-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,8,19,21,31,33-hexaene.

Molecular Properties

Compound Name39,40,41-trithia-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,8,19,21,31,33-hexaene
PubChem CID15300379
Molecular FormulaC30H48N8S3
Molecular Weight616.97 g/mol
Exact Mass616.32
IUPAC Name39,40,41-trithia-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,8,19,21,31,33-hexaene
SMILESc1cc2sc1CNCCN1CCNCc3ccc(s3)CNCCN(CCNC2)CCNCc2ccc(s2)CNCC1
InChIInChI=1S/C30H48N8S3/c1-2-26-20-32-8-14-38-17-11-35-23-29-5-3-27(40-29)21-33-9-15-37(13-7-31-19-25(1)39-26)16-10-34-22-28-4-6-30(41-28)24-36-12-18-38/h1-6,31-36H,7-24H2
InChIKeyMANKGKJWKIAOBA-UHFFFAOYSA-N
XLogP2.44
TPSA78.66 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.97
LogP ≤ 52.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 39,40,41-trithia-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,8,19,21,31,33-hexaene with MolForge

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Related Compounds

N,N'-bis[3-(thiophen-2-ylmethylamino)propyl]heptane-1,7-diamine;tetrahydrochloride
CID 14791339
N'-(thiophen-2-ylmethyl)-N-[2-[2-[6-(thiophen-2-ylmethylamino)hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine;tetrahydrochloride
CID 13500957
N~1~,N~2~-bis(2-thienylmethyl)-1,2-ethanediamine
CID 450351
1-[[5-(1,4,8,11-Tetrazacyclotetradec-1-ylmethyl)-2-thienyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 503772
Mdl 29431
CID 192499
trans-(1R,2R)-1-N,2-N-bis(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
CID 24178959
N-[2-(diethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]amine
CID 4720465
N-(2-thien-2-ylethyl)-N-(thien-2-ylmethyl)amine
CID 7130982
technetium-99;N-(thiophen-2-ylmethyl)-N',N'-bis[2-(thiophen-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 449979
N,N'-dihexyl-2,5-thiophenebismethylamine
CID 129804362
2-[Bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium trinitrate
CID 139144507
39,40,41-Trithia-1,14-diaza-4,11,17,24,29,36-hexazoniapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,8,19,21,31,33-hexaene;hexabromide;dodecahydrate
CID 139182706

Frequently Asked Questions

What is the IUPAC name of 39,40,41-trithia-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,8,19,21,31,33-hexaene?
The IUPAC name of 39,40,41-trithia-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,8,19,21,31,33-hexaene (CID 15300379) is 39,40,41-trithia-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,8,19,21,31,33-hexaene.
What is the SMILES notation for 39,40,41-trithia-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,8,19,21,31,33-hexaene?
The canonical SMILES for 39,40,41-trithia-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,8,19,21,31,33-hexaene is c1cc2sc1CNCCN1CCNCc3ccc(s3)CNCCN(CCNC2)CCNCc2ccc(s2)CNCC1.
What is the InChIKey of 39,40,41-trithia-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,8,19,21,31,33-hexaene?
The InChIKey is MANKGKJWKIAOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N8S3/c1-2-26-20-32-8-14-38-17-11-35-23-29-5-3-27(40-29)21-33-9-15-37(13-7-31-19-25(1)39-26)16-10-34-22-28-4-6-30(41-28)24-36-12-18-38/h1-6,31-36H,7-24H2.
What are the key properties of 39,40,41-trithia-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,8,19,21,31,33-hexaene?
39,40,41-trithia-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,8,19,21,31,33-hexaene has a molecular weight of 616.97 g/mol, XLogP of 2.44, 0 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 39,40,41-trithia-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,8,19,21,31,33-hexaene is sourced from PubChem (CID 15300379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).