18,37,39,42-tetrabutoxy-8,10,27,29-tetratert-butyl-3,5,13,15,22,24,32,34-octazapentacyclo[34.2.2.217,20.17,11.126,30]tetratetraconta-1(38),7(44),8,10,17(43),18,20(42),26,28,30(41),36,39-dodecaene-4,14,23,33-tetrathione

C68H104N8O4S4 — CID 10653938

IUPAC18,37,39,42-tetrabutoxy-8,10,27,29-tetratert-butyl-3,5,13,15,22,24,32,34-octazapentacyclo[34.2.2.217,20.17,11.126,30]tetratetraconta-1(38),7(44),8,10,17(43),18,20(42),26,28,30(41),36,39-dodecaene-4,14,23,33-tetrathione
SMILESCCCCOc1cc2c(OCCCC)cc1CNC(=S)NCc1cc(c(C(C)(C)C)cc1C(C)(C)C)CNC(=S)NCc1cc(OCCCC)c(cc1OCCCC)CNC(=S)NCc1cc(c(C(C)(C)C)cc1C(C)(C)C)CNC(=S)NC2
InChIInChI=1S/C68H104N8O4S4/c1-17-21-25-77-57-31-50-42-74-62(82)70-38-46-30-48(56(68(14,15)16)36-54(46)66(8,9)10)40-72-64(84)76-44-52-34-59(79-27-23-19-3)51(33-60(52)80-28-24-20-4)43-75-63(83)71-39-47-29-45(53(65(5,6)7)35-55(47)67(11,12)13)37-69-61(81)73-41-49(57)32-58(50)78-26-22-18-2/h29-36H,17-28,37-44H2,1-16H3,(H2,69,73,81)(H2,70,74,82)(H2,71,75,83)(H2,72,76,84)
InChIKeyGOLGYWSUOZNQKJ-UHFFFAOYSA-N
MW1225.90 g/mol
LogP14.56
Rot. Bonds16

About 18,37,39,42-tetrabutoxy-8,10,27,29-tetratert-butyl-3,5,13,15,22,24,32,34-octazapentacyclo[34.2.2.217,20.17,11.126,30]tetratetraconta-1(38),7(44),8,10,17(43),18,20(42),26,28,30(41),36,39-dodecaene-4,14,23,33-tetrathione

18,37,39,42-tetrabutoxy-8,10,27,29-tetratert-butyl-3,5,13,15,22,24,32,34-octazapentacyclo[34.2.2.217,20.17,11.126,30]tetratetraconta-1(38),7(44),8,10,17(43),18,20(42),26,28,30(41),36,39-dodecaene-4,14,23,33-tetrathione (PubChem CID 10653938) has the molecular formula C68H104N8O4S4 and a molecular weight of 1225.90 g/mol. Its IUPAC name is 18,37,39,42-tetrabutoxy-8,10,27,29-tetratert-butyl-3,5,13,15,22,24,32,34-octazapentacyclo[34.2.2.217,20.17,11.126,30]tetratetraconta-1(38),7(44),8,10,17(43),18,20(42),26,28,30(41),36,39-dodecaene-4,14,23,33-tetrathione.

Molecular Properties

Compound Name18,37,39,42-tetrabutoxy-8,10,27,29-tetratert-butyl-3,5,13,15,22,24,32,34-octazapentacyclo[34.2.2.217,20.17,11.126,30]tetratetraconta-1(38),7(44),8,10,17(43),18,20(42),26,28,30(41),36,39-dodecaene-4,14,23,33-tetrathione
PubChem CID10653938
Molecular FormulaC68H104N8O4S4
Molecular Weight1225.90 g/mol
Exact Mass1224.71
IUPAC Name18,37,39,42-tetrabutoxy-8,10,27,29-tetratert-butyl-3,5,13,15,22,24,32,34-octazapentacyclo[34.2.2.217,20.17,11.126,30]tetratetraconta-1(38),7(44),8,10,17(43),18,20(42),26,28,30(41),36,39-dodecaene-4,14,23,33-tetrathione
SMILESCCCCOc1cc2c(OCCCC)cc1CNC(=S)NCc1cc(c(C(C)(C)C)cc1C(C)(C)C)CNC(=S)NCc1cc(OCCCC)c(cc1OCCCC)CNC(=S)NCc1cc(c(C(C)(C)C)cc1C(C)(C)C)CNC(=S)NC2
InChIInChI=1S/C68H104N8O4S4/c1-17-21-25-77-57-31-50-42-74-62(82)70-38-46-30-48(56(68(14,15)16)36-54(46)66(8,9)10)40-72-64(84)76-44-52-34-59(79-27-23-19-3)51(33-60(52)80-28-24-20-4)43-75-63(83)71-39-47-29-45(53(65(5,6)7)35-55(47)67(11,12)13)37-69-61(81)73-41-49(57)32-58(50)78-26-22-18-2/h29-36H,17-28,37-44H2,1-16H3,(H2,69,73,81)(H2,70,74,82)(H2,71,75,83)(H2,72,76,84)
InChIKeyGOLGYWSUOZNQKJ-UHFFFAOYSA-N
XLogP14.56
TPSA133.16 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.90
LogP ≤ 514.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 18,37,39,42-tetrabutoxy-8,10,27,29-tetratert-butyl-3,5,13,15,22,24,32,34-octazapentacyclo[34.2.2.217,20.17,11.126,30]tetratetraconta-1(38),7(44),8,10,17(43),18,20(42),26,28,30(41),36,39-dodecaene-4,14,23,33-tetrathione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18,37,39,42-tetrabutoxy-8,10,27,29-tetratert-butyl-3,5,13,15,22,24,32,34-octazapentacyclo[34.2.2.217,20.17,11.126,30]tetratetraconta-1(38),7(44),8,10,17(43),18,20(42),26,28,30(41),36,39-dodecaene-4,14,23,33-tetrathione?
The IUPAC name of 18,37,39,42-tetrabutoxy-8,10,27,29-tetratert-butyl-3,5,13,15,22,24,32,34-octazapentacyclo[34.2.2.217,20.17,11.126,30]tetratetraconta-1(38),7(44),8,10,17(43),18,20(42),26,28,30(41),36,39-dodecaene-4,14,23,33-tetrathione (CID 10653938) is 18,37,39,42-tetrabutoxy-8,10,27,29-tetratert-butyl-3,5,13,15,22,24,32,34-octazapentacyclo[34.2.2.217,20.17,11.126,30]tetratetraconta-1(38),7(44),8,10,17(43),18,20(42),26,28,30(41),36,39-dodecaene-4,14,23,33-tetrathione.
What is the SMILES notation for 18,37,39,42-tetrabutoxy-8,10,27,29-tetratert-butyl-3,5,13,15,22,24,32,34-octazapentacyclo[34.2.2.217,20.17,11.126,30]tetratetraconta-1(38),7(44),8,10,17(43),18,20(42),26,28,30(41),36,39-dodecaene-4,14,23,33-tetrathione?
The canonical SMILES for 18,37,39,42-tetrabutoxy-8,10,27,29-tetratert-butyl-3,5,13,15,22,24,32,34-octazapentacyclo[34.2.2.217,20.17,11.126,30]tetratetraconta-1(38),7(44),8,10,17(43),18,20(42),26,28,30(41),36,39-dodecaene-4,14,23,33-tetrathione is CCCCOc1cc2c(OCCCC)cc1CNC(=S)NCc1cc(c(C(C)(C)C)cc1C(C)(C)C)CNC(=S)NCc1cc(OCCCC)c(cc1OCCCC)CNC(=S)NCc1cc(c(C(C)(C)C)cc1C(C)(C)C)CNC(=S)NC2.
What is the InChIKey of 18,37,39,42-tetrabutoxy-8,10,27,29-tetratert-butyl-3,5,13,15,22,24,32,34-octazapentacyclo[34.2.2.217,20.17,11.126,30]tetratetraconta-1(38),7(44),8,10,17(43),18,20(42),26,28,30(41),36,39-dodecaene-4,14,23,33-tetrathione?
The InChIKey is GOLGYWSUOZNQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H104N8O4S4/c1-17-21-25-77-57-31-50-42-74-62(82)70-38-46-30-48(56(68(14,15)16)36-54(46)66(8,9)10)40-72-64(84)76-44-52-34-59(79-27-23-19-3)51(33-60(52)80-28-24-20-4)43-75-63(83)71-39-47-29-45(53(65(5,6)7)35-55(47)67(11,12)13)37-69-61(81)73-41-49(57)32-58(50)78-26-22-18-2/h29-36H,17-28,37-44H2,1-16H3,(H2,69,73,81)(H2,70,74,82)(H2,71,75,83)(H2,72,76,84).
What are the key properties of 18,37,39,42-tetrabutoxy-8,10,27,29-tetratert-butyl-3,5,13,15,22,24,32,34-octazapentacyclo[34.2.2.217,20.17,11.126,30]tetratetraconta-1(38),7(44),8,10,17(43),18,20(42),26,28,30(41),36,39-dodecaene-4,14,23,33-tetrathione?
18,37,39,42-tetrabutoxy-8,10,27,29-tetratert-butyl-3,5,13,15,22,24,32,34-octazapentacyclo[34.2.2.217,20.17,11.126,30]tetratetraconta-1(38),7(44),8,10,17(43),18,20(42),26,28,30(41),36,39-dodecaene-4,14,23,33-tetrathione has a molecular weight of 1225.90 g/mol, XLogP of 14.56, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18,37,39,42-tetrabutoxy-8,10,27,29-tetratert-butyl-3,5,13,15,22,24,32,34-octazapentacyclo[34.2.2.217,20.17,11.126,30]tetratetraconta-1(38),7(44),8,10,17(43),18,20(42),26,28,30(41),36,39-dodecaene-4,14,23,33-tetrathione is sourced from PubChem (CID 10653938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).