8,12,21,25-tetraethyl-3,4,7,13,16,17,20,26-octamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.111,14.115,18.119,22]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene

C42H52N6 — CID 91110528

IUPAC8,12,21,25-tetraethyl-3,4,7,13,16,17,20,26-octamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.111,14.115,18.119,22]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene
SMILESCCc1c(C)c2[nH]c1cc1[nH]c(c(C)c1CC)c1[nH]c(c(C)c1C)c1[nH]c(cc3[nH]c(c(C)c3CC)c3[nH]c2c(C)c3C)c(CC)c1C
InChIInChI=1S/C42H52N6/c1-13-27-23(9)39-35-19(5)20(6)36(47-35)41-25(11)29(15-3)33(45-41)18-34-30(16-4)26(12)42(46-34)38-22(8)21(7)37(48-38)40-24(10)28(14-2)32(44-40)17-31(27)43-39/h17-18,43-48H,13-16H2,1-12H3/b31-17-,32-17-,33-18-,34-18-,39-35-,40-37-,41-36-,42-38-
InChIKeyVEEJKRHCUQPTJU-HIEFUCNDSA-N
MW640.92 g/mol
LogP11.54
Rot. Bonds4

About 8,12,21,25-tetraethyl-3,4,7,13,16,17,20,26-octamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.111,14.115,18.119,22]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene

8,12,21,25-tetraethyl-3,4,7,13,16,17,20,26-octamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.111,14.115,18.119,22]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene (PubChem CID 91110528) has the molecular formula C42H52N6 and a molecular weight of 640.92 g/mol. Its IUPAC name is 8,12,21,25-tetraethyl-3,4,7,13,16,17,20,26-octamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.111,14.115,18.119,22]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene.

Molecular Properties

Compound Name8,12,21,25-tetraethyl-3,4,7,13,16,17,20,26-octamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.111,14.115,18.119,22]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene
PubChem CID91110528
Molecular FormulaC42H52N6
Molecular Weight640.92 g/mol
Exact Mass640.43
IUPAC Name8,12,21,25-tetraethyl-3,4,7,13,16,17,20,26-octamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.111,14.115,18.119,22]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene
SMILESCCc1c(C)c2[nH]c1cc1[nH]c(c(C)c1CC)c1[nH]c(c(C)c1C)c1[nH]c(cc3[nH]c(c(C)c3CC)c3[nH]c2c(C)c3C)c(CC)c1C
InChIInChI=1S/C42H52N6/c1-13-27-23(9)39-35-19(5)20(6)36(47-35)41-25(11)29(15-3)33(45-41)18-34-30(16-4)26(12)42(46-34)38-22(8)21(7)37(48-38)40-24(10)28(14-2)32(44-40)17-31(27)43-39/h17-18,43-48H,13-16H2,1-12H3/b31-17-,32-17-,33-18-,34-18-,39-35-,40-37-,41-36-,42-38-
InChIKeyVEEJKRHCUQPTJU-HIEFUCNDSA-N
XLogP11.54
TPSA94.74 Ų
H-Bond Donors6
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.92
LogP ≤ 511.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 100

Analyze 8,12,21,25-tetraethyl-3,4,7,13,16,17,20,26-octamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.111,14.115,18.119,22]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,12,21,25-tetraethyl-3,4,7,13,16,17,20,26-octamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.111,14.115,18.119,22]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene?
The IUPAC name of 8,12,21,25-tetraethyl-3,4,7,13,16,17,20,26-octamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.111,14.115,18.119,22]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene (CID 91110528) is 8,12,21,25-tetraethyl-3,4,7,13,16,17,20,26-octamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.111,14.115,18.119,22]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene.
What is the SMILES notation for 8,12,21,25-tetraethyl-3,4,7,13,16,17,20,26-octamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.111,14.115,18.119,22]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene?
The canonical SMILES for 8,12,21,25-tetraethyl-3,4,7,13,16,17,20,26-octamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.111,14.115,18.119,22]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene is CCc1c(C)c2[nH]c1cc1[nH]c(c(C)c1CC)c1[nH]c(c(C)c1C)c1[nH]c(cc3[nH]c(c(C)c3CC)c3[nH]c2c(C)c3C)c(CC)c1C.
What is the InChIKey of 8,12,21,25-tetraethyl-3,4,7,13,16,17,20,26-octamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.111,14.115,18.119,22]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene?
The InChIKey is VEEJKRHCUQPTJU-HIEFUCNDSA-N. The full InChI is InChI=1S/C42H52N6/c1-13-27-23(9)39-35-19(5)20(6)36(47-35)41-25(11)29(15-3)33(45-41)18-34-30(16-4)26(12)42(46-34)38-22(8)21(7)37(48-38)40-24(10)28(14-2)32(44-40)17-31(27)43-39/h17-18,43-48H,13-16H2,1-12H3/b31-17-,32-17-,33-18-,34-18-,39-35-,40-37-,41-36-,42-38-.
What are the key properties of 8,12,21,25-tetraethyl-3,4,7,13,16,17,20,26-octamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.111,14.115,18.119,22]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene?
8,12,21,25-tetraethyl-3,4,7,13,16,17,20,26-octamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.111,14.115,18.119,22]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene has a molecular weight of 640.92 g/mol, XLogP of 11.54, 4 rotatable bonds, 6 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,12,21,25-tetraethyl-3,4,7,13,16,17,20,26-octamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.111,14.115,18.119,22]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene is sourced from PubChem (CID 91110528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).