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

C30H78Br6N8O12S3 — CID 139182706

IUPAC39,40,41-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
SMILESO.O.O.O.O.O.O.O.O.O.O.O.[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].c1cc2sc1C[NH2+]CCN1CC[NH2+]Cc3ccc(s3)C[NH2+]CCN(CC[NH2+]C2)CC[NH2+]Cc2ccc(s2)C[NH2+]CC1
InChIInChI=1S/C30H48N8S3.6BrH.12H2O/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;6*1H;12*1H2
InChIKeyAHJGCQVJRGZPHI-UHFFFAOYSA-N
MW1318.62 g/mol
LogP-31.59
Rot. Bonds

About 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

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 (PubChem CID 139182706) has the molecular formula C30H78Br6N8O12S3 and a molecular weight of 1318.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name39,40,41-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
PubChem CID139182706
Molecular FormulaC30H78Br6N8O12S3
Molecular Weight1318.62 g/mol
Exact Mass1312.00
IUPAC Name39,40,41-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
SMILESO.O.O.O.O.O.O.O.O.O.O.O.[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].c1cc2sc1C[NH2+]CCN1CC[NH2+]Cc3ccc(s3)C[NH2+]CCN(CC[NH2+]C2)CC[NH2+]Cc2ccc(s2)C[NH2+]CC1
InChIInChI=1S/C30H48N8S3.6BrH.12H2O/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;6*1H;12*1H2
InChIKeyAHJGCQVJRGZPHI-UHFFFAOYSA-N
XLogP-31.59
TPSA484.14 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001318.62
LogP ≤ 5-31.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

technetium-99;N-(thiophen-2-ylmethyl)-N',N'-bis[2-(thiophen-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 449979
2-[Bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium trinitrate
CID 139144507
N-[(5-methylthiophen-2-yl)methyl]-N',N'-bis[2-[(5-methylthiophen-2-yl)methylamino]ethyl]ethane-1,2-diamine
CID 59751000
N-(thiophen-2-ylmethyl)-N',N'-bis[2-(thiophen-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 449980
(4R,9R,18R,23R,32R,37R)-43,44,45-trithia-3,10,17,24,31,38-hexazoniaheptacyclo[38.2.1.112,15.126,29.04,9.018,23.032,37]pentatetraconta-1(42),12,14,26,28,40-hexaene hexabromide
CID 11115841
27,28-Dithia-3,6,9,16,19,22-hexazatricyclo[22.2.1.111,14]octacosa-1(26),11,13,24-tetraene
CID 13616394
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
6,19-Dimethyl-27,28-dithia-3,6,9,16,19,22-hexazatricyclo[22.2.1.111,14]octacosa-1(26),11,13,24-tetraene
CID 101520593
N-(thiophen-2-ylmethyl)-N',N'-bis[3-(thiophen-2-ylmethylamino)propyl]propane-1,3-diamine
CID 139086263
2-[Bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium;tris(dihydrogen phosphate)
CID 139145131

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O.O.O.O.O.O.O.O.O.O.O.O.[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].c1cc2sc1C[NH2+]CCN1CC[NH2+]Cc3ccc(s3)C[NH2+]CCN(CC[NH2+]C2)CC[NH2+]Cc2ccc(s2)C[NH2+]CC1.
What is the InChIKey of 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?
The InChIKey is AHJGCQVJRGZPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N8S3.6BrH.12H2O/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;6*1H;12*1H2.
What are the key properties of 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?
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 has a molecular weight of 1318.62 g/mol, XLogP of -31.59, 0 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139182706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).