13,27-bis(benzylsulfanyl)-6,20-ditert-butyl-2,10,16,24-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene

C46H48N4S6 — CID 71506316

IUPAC13,27-bis(benzylsulfanyl)-6,20-ditert-butyl-2,10,16,24-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene
SMILESCC(C)(C)c1cc2cc(c1)CSc1cc(nc(SCc3ccccc3)n1)SCc1cc(cc(C(C)(C)C)c1)CSc1cc(nc(SCc3ccccc3)n1)SC2
InChIInChI=1S/C46H48N4S6/c1-45(2,3)37-19-33-17-34(20-37)28-52-40-24-42(50-44(48-40)56-26-32-15-11-8-12-16-32)54-30-36-18-35(21-38(22-36)46(4,5)6)29-53-41-23-39(51-27-33)47-43(49-41)55-25-31-13-9-7-10-14-31/h7-24H,25-30H2,1-6H3
InChIKeyWWAZHTDPQFRGLR-UHFFFAOYSA-N
MW849.32 g/mol
LogP13.93
Rot. Bonds6

About 13,27-bis(benzylsulfanyl)-6,20-ditert-butyl-2,10,16,24-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene

13,27-bis(benzylsulfanyl)-6,20-ditert-butyl-2,10,16,24-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene (PubChem CID 71506316) has the molecular formula C46H48N4S6 and a molecular weight of 849.32 g/mol. Its IUPAC name is 13,27-bis(benzylsulfanyl)-6,20-ditert-butyl-2,10,16,24-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene.

Molecular Properties

Compound Name13,27-bis(benzylsulfanyl)-6,20-ditert-butyl-2,10,16,24-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene
PubChem CID71506316
Molecular FormulaC46H48N4S6
Molecular Weight849.32 g/mol
Exact Mass848.22
IUPAC Name13,27-bis(benzylsulfanyl)-6,20-ditert-butyl-2,10,16,24-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene
SMILESCC(C)(C)c1cc2cc(c1)CSc1cc(nc(SCc3ccccc3)n1)SCc1cc(cc(C(C)(C)C)c1)CSc1cc(nc(SCc3ccccc3)n1)SC2
InChIInChI=1S/C46H48N4S6/c1-45(2,3)37-19-33-17-34(20-37)28-52-40-24-42(50-44(48-40)56-26-32-15-11-8-12-16-32)54-30-36-18-35(21-38(22-36)46(4,5)6)29-53-41-23-39(51-27-33)47-43(49-41)55-25-31-13-9-7-10-14-31/h7-24H,25-30H2,1-6H3
InChIKeyWWAZHTDPQFRGLR-UHFFFAOYSA-N
XLogP13.93
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.32
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 13,27-bis(benzylsulfanyl)-6,20-ditert-butyl-2,10,16,24-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,27-bis(benzylsulfanyl)-6,20-ditert-butyl-2,10,16,24-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene?
The IUPAC name of 13,27-bis(benzylsulfanyl)-6,20-ditert-butyl-2,10,16,24-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene (CID 71506316) is 13,27-bis(benzylsulfanyl)-6,20-ditert-butyl-2,10,16,24-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene.
What is the SMILES notation for 13,27-bis(benzylsulfanyl)-6,20-ditert-butyl-2,10,16,24-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene?
The canonical SMILES for 13,27-bis(benzylsulfanyl)-6,20-ditert-butyl-2,10,16,24-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene is CC(C)(C)c1cc2cc(c1)CSc1cc(nc(SCc3ccccc3)n1)SCc1cc(cc(C(C)(C)C)c1)CSc1cc(nc(SCc3ccccc3)n1)SC2.
What is the InChIKey of 13,27-bis(benzylsulfanyl)-6,20-ditert-butyl-2,10,16,24-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene?
The InChIKey is WWAZHTDPQFRGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N4S6/c1-45(2,3)37-19-33-17-34(20-37)28-52-40-24-42(50-44(48-40)56-26-32-15-11-8-12-16-32)54-30-36-18-35(21-38(22-36)46(4,5)6)29-53-41-23-39(51-27-33)47-43(49-41)55-25-31-13-9-7-10-14-31/h7-24H,25-30H2,1-6H3.
What are the key properties of 13,27-bis(benzylsulfanyl)-6,20-ditert-butyl-2,10,16,24-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene?
13,27-bis(benzylsulfanyl)-6,20-ditert-butyl-2,10,16,24-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene has a molecular weight of 849.32 g/mol, XLogP of 13.93, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13,27-bis(benzylsulfanyl)-6,20-ditert-butyl-2,10,16,24-tetrathia-12,14,26,28-tetrazapentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),4(32),5,7,11(31),12,14,18,20,22(30),25,27-dodecaene is sourced from PubChem (CID 71506316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).