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

C32H36N4S4 — CID 71506132

IUPAC6,20-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(ncn1)SCc1cc(cc(C(C)(C)C)c1)CSc1cc(ncn1)SC2
InChIInChI=1S/C32H36N4S4/c1-31(2,3)25-9-21-7-22(10-25)16-38-28-14-30(36-20-34-28)40-18-24-8-23(11-26(12-24)32(4,5)6)17-39-29-13-27(37-15-21)33-19-35-29/h7-14,19-20H,15-18H2,1-6H3
InChIKeyKEHZQKIBSMNCJS-UHFFFAOYSA-N
MW604.94 g/mol
LogP9.34
Rot. Bonds

About 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

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 71506132) has the molecular formula C32H36N4S4 and a molecular weight of 604.94 g/mol. Its IUPAC name is 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 Name6,20-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 CID71506132
Molecular FormulaC32H36N4S4
Molecular Weight604.94 g/mol
Exact Mass604.18
IUPAC Name6,20-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(ncn1)SCc1cc(cc(C(C)(C)C)c1)CSc1cc(ncn1)SC2
InChIInChI=1S/C32H36N4S4/c1-31(2,3)25-9-21-7-22(10-25)16-38-28-14-30(36-20-34-28)40-18-24-8-23(11-26(12-24)32(4,5)6)17-39-29-13-27(37-15-21)33-19-35-29/h7-14,19-20H,15-18H2,1-6H3
InChIKeyKEHZQKIBSMNCJS-UHFFFAOYSA-N
XLogP9.34
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.94
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 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 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 71506132) is 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 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 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(ncn1)SCc1cc(cc(C(C)(C)C)c1)CSc1cc(ncn1)SC2.
What is the InChIKey of 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 KEHZQKIBSMNCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4S4/c1-31(2,3)25-9-21-7-22(10-25)16-38-28-14-30(36-20-34-28)40-18-24-8-23(11-26(12-24)32(4,5)6)17-39-29-13-27(37-15-21)33-19-35-29/h7-14,19-20H,15-18H2,1-6H3.
What are the key properties of 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?
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 604.94 g/mol, XLogP of 9.34, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 71506132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).