(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

C36H60Br6N6S3 — CID 11115841

IUPAC(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
SMILES[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].c1cc2sc1C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1ccc(s1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1ccc(s1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]C2
InChIInChI=1S/C36H54N6S3.6BrH/c1-2-8-32-31(7-1)37-19-25-13-14-27(43-25)21-39-33-9-3-4-10-34(33)41-23-29-17-18-30(45-29)24-42-36-12-6-5-11-35(36)40-22-28-16-15-26(44-28)20-38-32;;;;;;/h13-18,31-42H,1-12,19-24H2;6*1H/t31-,32-,33-,34-,35-,36-;;;;;;/m1....../s1
InChIKeyZDEDYFHCOOXITE-RAPMRMKJSA-N
MW1152.54 g/mol
LogP-17.38
Rot. Bonds

About (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

(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 (PubChem CID 11115841) has the molecular formula C36H60Br6N6S3 and a molecular weight of 1152.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11115841
Molecular FormulaC36H60Br6N6S3
Molecular Weight1152.54 g/mol
Exact Mass1145.91
IUPAC Name(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
SMILES[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].c1cc2sc1C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1ccc(s1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1ccc(s1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]C2
InChIInChI=1S/C36H54N6S3.6BrH/c1-2-8-32-31(7-1)37-19-25-13-14-27(43-25)21-39-33-9-3-4-10-34(33)41-23-29-17-18-30(45-29)24-42-36-12-6-5-11-35(36)40-22-28-16-15-26(44-28)20-38-32;;;;;;/h13-18,31-42H,1-12,19-24H2;6*1H/t31-,32-,33-,34-,35-,36-;;;;;;/m1....../s1
InChIKeyZDEDYFHCOOXITE-RAPMRMKJSA-N
XLogP-17.38
TPSA99.66 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.54
LogP ≤ 5-17.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

trans-(1R,2R)-1-N,2-N-bis(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
CID 24178959
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
N-[(5-methylthiophen-2-yl)methyl]-N',N'-bis[2-[(5-methylthiophen-2-yl)methylamino]ethyl]ethane-1,2-diamine
CID 59751000
43,44,45-Trithia-3,10,17,24,31,38-hexazaheptacyclo[38.2.1.112,15.126,29.04,9.018,23.032,37]pentatetraconta-1(42),12,14,26,28,40-hexaene
CID 85404698
2-[5-(aminomethyl)thiophen-2-yl]ethanamine;1-N-[[5-[(cyclohexylamino)methyl]thiophen-2-yl]methyl]-2-N-[(2Z)-2-[3-(heptan-2-ylamino)propylsulfanyl]hexa-2,5-dienyl]cyclohexane-1,2-diamine
CID 171814378
(4R,9R,18R,23R,32R,37R)-43,44,45-trithia-3,10,17,24,31,38-hexazaheptacyclo[38.2.1.112,15.126,29.04,9.018,23.032,37]pentatetraconta-1(42),12,14,26,28,40-hexaene
CID 11115842
(4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazoniapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene tetrabromide
CID 11125586
(4R,9R,18R,23R)-29,30-dithia-3,10,17,24-tetrazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(28),12,14,26-tetraene
CID 11125587
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
1-N,3-N,5-N-tris(thiophen-2-ylmethyl)cyclohexane-1,3,5-triamine
CID 15393460
trans-(1S,2S)-1-N,2-N-bis(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
CID 24178958
1-N,2-N-bis(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
CID 74218144

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [Br-].[Br-].[Br-].[Br-].[Br-].[Br-].c1cc2sc1C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1ccc(s1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1ccc(s1)C[NH2+][C@@H]1CCCC[C@H]1[NH2+]C2.
What is the InChIKey of (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?
The InChIKey is ZDEDYFHCOOXITE-RAPMRMKJSA-N. The full InChI is InChI=1S/C36H54N6S3.6BrH/c1-2-8-32-31(7-1)37-19-25-13-14-27(43-25)21-39-33-9-3-4-10-34(33)41-23-29-17-18-30(45-29)24-42-36-12-6-5-11-35(36)40-22-28-16-15-26(44-28)20-38-32;;;;;;/h13-18,31-42H,1-12,19-24H2;6*1H/t31-,32-,33-,34-,35-,36-;;;;;;/m1....../s1.
What are the key properties of (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?
(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 has a molecular weight of 1152.54 g/mol, XLogP of -17.38, 0 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11115841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).