2,8,14,20,26,32,38-heptamethyl-2,8,14,20,26,32,38,43,44,45,46,47,48,49-tetradecazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(43),3(49),4,6,9(48),10,12,15(47),16,18,21(46),22,24,27,29,31(45),33,35,37(44),39,41-henicosaene

C42H42N14 — CID 102575710

IUPAC2,8,14,20,26,32,38-heptamethyl-2,8,14,20,26,32,38,43,44,45,46,47,48,49-tetradecazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(43),3(49),4,6,9(48),10,12,15(47),16,18,21(46),22,24,27,29,31(45),33,35,37(44),39,41-henicosaene
SMILESCN1c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc1n2
InChIInChI=1S/C42H42N14/c1-50-29-15-8-17-31(43-29)51(2)33-19-10-21-35(45-33)53(4)37-23-12-25-39(47-37)55(6)41-27-14-28-42(49-41)56(7)40-26-13-24-38(48-40)54(5)36-22-11-20-34(46-36)52(3)32-18-9-16-30(50)44-32/h8-28H,1-7H3
InChIKeyJMBZENCKIVELLE-UHFFFAOYSA-N
MW742.90 g/mol
LogP8.14
Rot. Bonds

About 2,8,14,20,26,32,38-heptamethyl-2,8,14,20,26,32,38,43,44,45,46,47,48,49-tetradecazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(43),3(49),4,6,9(48),10,12,15(47),16,18,21(46),22,24,27,29,31(45),33,35,37(44),39,41-henicosaene

2,8,14,20,26,32,38-heptamethyl-2,8,14,20,26,32,38,43,44,45,46,47,48,49-tetradecazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(43),3(49),4,6,9(48),10,12,15(47),16,18,21(46),22,24,27,29,31(45),33,35,37(44),39,41-henicosaene (PubChem CID 102575710) has the molecular formula C42H42N14 and a molecular weight of 742.90 g/mol. Its IUPAC name is 2,8,14,20,26,32,38-heptamethyl-2,8,14,20,26,32,38,43,44,45,46,47,48,49-tetradecazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(43),3(49),4,6,9(48),10,12,15(47),16,18,21(46),22,24,27,29,31(45),33,35,37(44),39,41-henicosaene.

Molecular Properties

Compound Name2,8,14,20,26,32,38-heptamethyl-2,8,14,20,26,32,38,43,44,45,46,47,48,49-tetradecazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(43),3(49),4,6,9(48),10,12,15(47),16,18,21(46),22,24,27,29,31(45),33,35,37(44),39,41-henicosaene
PubChem CID102575710
Molecular FormulaC42H42N14
Molecular Weight742.90 g/mol
Exact Mass742.37
IUPAC Name2,8,14,20,26,32,38-heptamethyl-2,8,14,20,26,32,38,43,44,45,46,47,48,49-tetradecazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(43),3(49),4,6,9(48),10,12,15(47),16,18,21(46),22,24,27,29,31(45),33,35,37(44),39,41-henicosaene
SMILESCN1c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc1n2
InChIInChI=1S/C42H42N14/c1-50-29-15-8-17-31(43-29)51(2)33-19-10-21-35(45-33)53(4)37-23-12-25-39(47-37)55(6)41-27-14-28-42(49-41)56(7)40-26-13-24-38(48-40)54(5)36-22-11-20-34(46-36)52(3)32-18-9-16-30(50)44-32/h8-28H,1-7H3
InChIKeyJMBZENCKIVELLE-UHFFFAOYSA-N
XLogP8.14
TPSA112.91 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.90
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 2,8,14,20,26,32,38-heptamethyl-2,8,14,20,26,32,38,43,44,45,46,47,48,49-tetradecazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(43),3(49),4,6,9(48),10,12,15(47),16,18,21(46),22,24,27,29,31(45),33,35,37(44),39,41-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,8,14,20,26,32,38-heptamethyl-2,8,14,20,26,32,38,43,44,45,46,47,48,49-tetradecazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(43),3(49),4,6,9(48),10,12,15(47),16,18,21(46),22,24,27,29,31(45),33,35,37(44),39,41-henicosaene?
The IUPAC name of 2,8,14,20,26,32,38-heptamethyl-2,8,14,20,26,32,38,43,44,45,46,47,48,49-tetradecazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(43),3(49),4,6,9(48),10,12,15(47),16,18,21(46),22,24,27,29,31(45),33,35,37(44),39,41-henicosaene (CID 102575710) is 2,8,14,20,26,32,38-heptamethyl-2,8,14,20,26,32,38,43,44,45,46,47,48,49-tetradecazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(43),3(49),4,6,9(48),10,12,15(47),16,18,21(46),22,24,27,29,31(45),33,35,37(44),39,41-henicosaene.
What is the SMILES notation for 2,8,14,20,26,32,38-heptamethyl-2,8,14,20,26,32,38,43,44,45,46,47,48,49-tetradecazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(43),3(49),4,6,9(48),10,12,15(47),16,18,21(46),22,24,27,29,31(45),33,35,37(44),39,41-henicosaene?
The canonical SMILES for 2,8,14,20,26,32,38-heptamethyl-2,8,14,20,26,32,38,43,44,45,46,47,48,49-tetradecazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(43),3(49),4,6,9(48),10,12,15(47),16,18,21(46),22,24,27,29,31(45),33,35,37(44),39,41-henicosaene is CN1c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc1n2.
What is the InChIKey of 2,8,14,20,26,32,38-heptamethyl-2,8,14,20,26,32,38,43,44,45,46,47,48,49-tetradecazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(43),3(49),4,6,9(48),10,12,15(47),16,18,21(46),22,24,27,29,31(45),33,35,37(44),39,41-henicosaene?
The InChIKey is JMBZENCKIVELLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N14/c1-50-29-15-8-17-31(43-29)51(2)33-19-10-21-35(45-33)53(4)37-23-12-25-39(47-37)55(6)41-27-14-28-42(49-41)56(7)40-26-13-24-38(48-40)54(5)36-22-11-20-34(46-36)52(3)32-18-9-16-30(50)44-32/h8-28H,1-7H3.
What are the key properties of 2,8,14,20,26,32,38-heptamethyl-2,8,14,20,26,32,38,43,44,45,46,47,48,49-tetradecazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(43),3(49),4,6,9(48),10,12,15(47),16,18,21(46),22,24,27,29,31(45),33,35,37(44),39,41-henicosaene?
2,8,14,20,26,32,38-heptamethyl-2,8,14,20,26,32,38,43,44,45,46,47,48,49-tetradecazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(43),3(49),4,6,9(48),10,12,15(47),16,18,21(46),22,24,27,29,31(45),33,35,37(44),39,41-henicosaene has a molecular weight of 742.90 g/mol, XLogP of 8.14, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,14,20,26,32,38-heptamethyl-2,8,14,20,26,32,38,43,44,45,46,47,48,49-tetradecazaoctacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(43),3(49),4,6,9(48),10,12,15(47),16,18,21(46),22,24,27,29,31(45),33,35,37(44),39,41-henicosaene is sourced from PubChem (CID 102575710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).