(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

C36H54N6S3 — CID 11115842

IUPAC(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
SMILESc1cc2sc1CN[C@@H]1CCCC[C@H]1NCc1ccc(s1)CN[C@@H]1CCCC[C@H]1NCc1ccc(s1)CN[C@@H]1CCCC[C@H]1NC2
InChIInChI=1S/C36H54N6S3/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/t31-,32-,33-,34-,35-,36-/m1/s1
InChIKeyVFJUWOZVDBGUQD-HLPCWDLKSA-N
MW667.07 g/mol
LogP6.76
Rot. Bonds

About (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

(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 (PubChem CID 11115842) has the molecular formula C36H54N6S3 and a molecular weight of 667.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11115842
Molecular FormulaC36H54N6S3
Molecular Weight667.07 g/mol
Exact Mass666.36
IUPAC Name(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
SMILESc1cc2sc1CN[C@@H]1CCCC[C@H]1NCc1ccc(s1)CN[C@@H]1CCCC[C@H]1NCc1ccc(s1)CN[C@@H]1CCCC[C@H]1NC2
InChIInChI=1S/C36H54N6S3/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/t31-,32-,33-,34-,35-,36-/m1/s1
InChIKeyVFJUWOZVDBGUQD-HLPCWDLKSA-N
XLogP6.76
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.07
LogP ≤ 56.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (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 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
technetium-99;N-(thiophen-2-ylmethyl)-N',N'-bis[2-(thiophen-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 449979
trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-ylthiophen-2-yl)methyl]cyclohexane-1,2-diamine
CID 11540064
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
trans-(1R,2R)-1-N-(2-diphenylphosphanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
CID 118584793
trans-(1R,2R)-1-N-(2-phenylsulfanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
CID 118584802
(2R)-1-N-(2-phenylsulfanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
CID 126725984
(2R)-1-N-(2-diphenylphosphanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
CID 126726004
(1R)-1-N-(2-phenylsulfanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
CID 126726005
1-N-(2-phenylsulfanylethyl)-2-N-(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
CID 126728925
trans-(1R,2R)-2-N,2-N-bis(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
CID 142764923

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-hexazaheptacyclo[38.2.1.112,15.126,29.04,9.018,23.032,37]pentatetraconta-1(42),12,14,26,28,40-hexaene?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is c1cc2sc1CN[C@@H]1CCCC[C@H]1NCc1ccc(s1)CN[C@@H]1CCCC[C@H]1NCc1ccc(s1)CN[C@@H]1CCCC[C@H]1NC2.
What is the InChIKey of (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?
The InChIKey is VFJUWOZVDBGUQD-HLPCWDLKSA-N. The full InChI is InChI=1S/C36H54N6S3/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/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-hexazaheptacyclo[38.2.1.112,15.126,29.04,9.018,23.032,37]pentatetraconta-1(42),12,14,26,28,40-hexaene?
(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 has a molecular weight of 667.07 g/mol, XLogP of 6.76, 0 rotatable bonds, 6 hydrogen bond donors, and 9 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-hexazaheptacyclo[38.2.1.112,15.126,29.04,9.018,23.032,37]pentatetraconta-1(42),12,14,26,28,40-hexaene is sourced from PubChem (CID 11115842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).