6,20,34-tritert-butyl-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene

C48H54N6S6 — CID 71506519

IUPAC6,20,34-tritert-butyl-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene
SMILESCC(C)(C)c1cc2cc(c1)CSc1cc(ncn1)SCc1cc(cc(C(C)(C)C)c1)CSc1cc(ncn1)SCc1cc(cc(C(C)(C)C)c1)CSc1cc(ncn1)SC2
InChIInChI=1S/C48H54N6S6/c1-46(2,3)37-13-31-10-32(14-37)23-56-41-20-43(52-29-50-41)58-25-34-12-36(18-39(16-34)48(7,8)9)27-60-45-21-44(53-30-54-45)59-26-35-11-33(15-38(17-35)47(4,5)6)24-57-42-19-40(55-22-31)49-28-51-42/h10-21,28-30H,22-27H2,1-9H3
InChIKeyTYWHSXAIMGUYQC-UHFFFAOYSA-N
MW907.40 g/mol
LogP14.02
Rot. Bonds

About 6,20,34-tritert-butyl-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene

6,20,34-tritert-butyl-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene (PubChem CID 71506519) has the molecular formula C48H54N6S6 and a molecular weight of 907.40 g/mol. Its IUPAC name is 6,20,34-tritert-butyl-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene.

Molecular Properties

Compound Name6,20,34-tritert-butyl-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene
PubChem CID71506519
Molecular FormulaC48H54N6S6
Molecular Weight907.40 g/mol
Exact Mass906.27
IUPAC Name6,20,34-tritert-butyl-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene
SMILESCC(C)(C)c1cc2cc(c1)CSc1cc(ncn1)SCc1cc(cc(C(C)(C)C)c1)CSc1cc(ncn1)SCc1cc(cc(C(C)(C)C)c1)CSc1cc(ncn1)SC2
InChIInChI=1S/C48H54N6S6/c1-46(2,3)37-13-31-10-32(14-37)23-56-41-20-43(52-29-50-41)58-25-34-12-36(18-39(16-34)48(7,8)9)27-60-45-21-44(53-30-54-45)59-26-35-11-33(15-38(17-35)47(4,5)6)24-57-42-19-40(55-22-31)49-28-51-42/h10-21,28-30H,22-27H2,1-9H3
InChIKeyTYWHSXAIMGUYQC-UHFFFAOYSA-N
XLogP14.02
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.40
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 6,20,34-tritert-butyl-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,20,34-tritert-butyl-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene?
The IUPAC name of 6,20,34-tritert-butyl-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene (CID 71506519) is 6,20,34-tritert-butyl-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene.
What is the SMILES notation for 6,20,34-tritert-butyl-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene?
The canonical SMILES for 6,20,34-tritert-butyl-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene is CC(C)(C)c1cc2cc(c1)CSc1cc(ncn1)SCc1cc(cc(C(C)(C)C)c1)CSc1cc(ncn1)SCc1cc(cc(C(C)(C)C)c1)CSc1cc(ncn1)SC2.
What is the InChIKey of 6,20,34-tritert-butyl-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene?
The InChIKey is TYWHSXAIMGUYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N6S6/c1-46(2,3)37-13-31-10-32(14-37)23-56-41-20-43(52-29-50-41)58-25-34-12-36(18-39(16-34)48(7,8)9)27-60-45-21-44(53-30-54-45)59-26-35-11-33(15-38(17-35)47(4,5)6)24-57-42-19-40(55-22-31)49-28-51-42/h10-21,28-30H,22-27H2,1-9H3.
What are the key properties of 6,20,34-tritert-butyl-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene?
6,20,34-tritert-butyl-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene has a molecular weight of 907.40 g/mol, XLogP of 14.02, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,20,34-tritert-butyl-2,10,16,24,30,38-hexathia-12,14,26,28,40,42-hexazaheptacyclo[37.3.1.14,8.111,15.118,22.125,29.132,36]octatetraconta-1(43),4(48),5,7,11(47),12,14,18(46),19,21,25,27,29(45),32,34,36(44),39,41-octadecaene is sourced from PubChem (CID 71506519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).