7,13,25,31-tetramethyl-1,7,13,19,25,31,42,43,44,45,46,47,48-tridecazanonacyclo[17.17.5.12,6.18,12.114,18.120,24.126,30.132,36.137,41]octatetraconta-2,4,6(48),8(47),9,11,14(46),15,17,20,22,24(45),26,28,30(44),32(43),33,35,37(42),38,40-henicosaene

C39H33N13 — CID 71508142

About 7,13,25,31-tetramethyl-1,7,13,19,25,31,42,43,44,45,46,47,48-tridecazanonacyclo[17.17.5.12,6.18,12.114,18.120,24.126,30.132,36.137,41]octatetraconta-2,4,6(48),8(47),9,11,14(46),15,17,20,22,24(45),26,28,30(44),32(43),33,35,37(42),38,40-henicosaene

7,13,25,31-tetramethyl-1,7,13,19,25,31,42,43,44,45,46,47,48-tridecazanonacyclo[17.17.5.12,6.18,12.114,18.120,24.126,30.132,36.137,41]octatetraconta-2,4,6(48),8(47),9,11,14(46),15,17,20,22,24(45),26,28,30(44),32(43),33,35,37(42),38,40-henicosaene (PubChem CID 71508142) has the molecular formula C39H33N13 and a molecular weight of 683.78 g/mol. Its IUPAC name is 7,13,25,31-tetramethyl-1,7,13,19,25,31,42,43,44,45,46,47,48-tridecazanonacyclo[17.17.5.12,6.18,12.114,18.120,24.126,30.132,36.137,41]octatetraconta-2,4,6(48),8(47),9,11,14(46),15,17,20,22,24(45),26,28,30(44),32(43),33,35,37(42),38,40-henicosaene.

Molecular Properties

• Compound Name: 7,13,25,31-tetramethyl-1,7,13,19,25,31,42,43,44,45,46,47,48-tridecazanonacyclo[17.17.5.12,6.18,12.114,18.120,24.126,30.132,36.137,41]octatetraconta-2,4,6(48),8(47),9,11,14(46),15,17,20,22,24(45),26,28,30(44),32(43),33,35,37(42),38,40-henicosaene
• PubChem CID: 71508142
• Molecular Formula: C39H33N13
• Molecular Weight: 683.78 g/mol
• Exact Mass: 683.30
• IUPAC Name: 7,13,25,31-tetramethyl-1,7,13,19,25,31,42,43,44,45,46,47,48-tridecazanonacyclo[17.17.5.12,6.18,12.114,18.120,24.126,30.132,36.137,41]octatetraconta-2,4,6(48),8(47),9,11,14(46),15,17,20,22,24(45),26,28,30(44),32(43),33,35,37(42),38,40-henicosaene
• SMILES: CN1c2cccc(n2)N(C)c2cccc(n2)N2c3cccc(n3)N(C)c3cccc(n3)N(C)c3cccc(n3)N(c3cccc1n3)c1cccc2n1
• InChI: InChI=1S/C39H33N13/c1-47-26-12-5-13-27(40-26)48(2)31-17-8-22-36(43-31)52-37-23-10-19-33(45-37)50(4)29-15-6-14-28(41-29)49(3)32-18-9-21-35(44-32)51(34-20-7-16-30(47)42-34)38-24-11-25-39(52)46-38/h5-25H,1-4H3
• InChIKey: LLNVBTDSACVKCS-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 109.67 Ų
• H-Bond Acceptors: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.78
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 7,13,25,31-tetramethyl-1,7,13,19,25,31,42,43,44,45,46,47,48-tridecazanonacyclo[17.17.5.12,6.18,12.114,18.120,24.126,30.132,36.137,41]octatetraconta-2,4,6(48),8(47),9,11,14(46),15,17,20,22,24(45),26,28,30(44),32(43),33,35,37(42),38,40-henicosaene?

The IUPAC name of 7,13,25,31-tetramethyl-1,7,13,19,25,31,42,43,44,45,46,47,48-tridecazanonacyclo[17.17.5.12,6.18,12.114,18.120,24.126,30.132,36.137,41]octatetraconta-2,4,6(48),8(47),9,11,14(46),15,17,20,22,24(45),26,28,30(44),32(43),33,35,37(42),38,40-henicosaene (CID 71508142) is 7,13,25,31-tetramethyl-1,7,13,19,25,31,42,43,44,45,46,47,48-tridecazanonacyclo[17.17.5.12,6.18,12.114,18.120,24.126,30.132,36.137,41]octatetraconta-2,4,6(48),8(47),9,11,14(46),15,17,20,22,24(45),26,28,30(44),32(43),33,35,37(42),38,40-henicosaene.

What is the SMILES notation for 7,13,25,31-tetramethyl-1,7,13,19,25,31,42,43,44,45,46,47,48-tridecazanonacyclo[17.17.5.12,6.18,12.114,18.120,24.126,30.132,36.137,41]octatetraconta-2,4,6(48),8(47),9,11,14(46),15,17,20,22,24(45),26,28,30(44),32(43),33,35,37(42),38,40-henicosaene?

The canonical SMILES for 7,13,25,31-tetramethyl-1,7,13,19,25,31,42,43,44,45,46,47,48-tridecazanonacyclo[17.17.5.12,6.18,12.114,18.120,24.126,30.132,36.137,41]octatetraconta-2,4,6(48),8(47),9,11,14(46),15,17,20,22,24(45),26,28,30(44),32(43),33,35,37(42),38,40-henicosaene is CN1c2cccc(n2)N(C)c2cccc(n2)N2c3cccc(n3)N(C)c3cccc(n3)N(C)c3cccc(n3)N(c3cccc1n3)c1cccc2n1.

What is the InChIKey of 7,13,25,31-tetramethyl-1,7,13,19,25,31,42,43,44,45,46,47,48-tridecazanonacyclo[17.17.5.12,6.18,12.114,18.120,24.126,30.132,36.137,41]octatetraconta-2,4,6(48),8(47),9,11,14(46),15,17,20,22,24(45),26,28,30(44),32(43),33,35,37(42),38,40-henicosaene?

The InChIKey is LLNVBTDSACVKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N13/c1-47-26-12-5-13-27(40-26)48(2)31-17-8-22-36(43-31)52-37-23-10-19-33(45-37)50(4)29-15-6-14-28(41-29)49(3)32-18-9-21-35(44-32)51(34-20-7-16-30(47)42-34)38-24-11-25-39(52)46-38/h5-25H,1-4H3.

What are the key properties of 7,13,25,31-tetramethyl-1,7,13,19,25,31,42,43,44,45,46,47,48-tridecazanonacyclo[17.17.5.12,6.18,12.114,18.120,24.126,30.132,36.137,41]octatetraconta-2,4,6(48),8(47),9,11,14(46),15,17,20,22,24(45),26,28,30(44),32(43),33,35,37(42),38,40-henicosaene?

7,13,25,31-tetramethyl-1,7,13,19,25,31,42,43,44,45,46,47,48-tridecazanonacyclo[17.17.5.12,6.18,12.114,18.120,24.126,30.132,36.137,41]octatetraconta-2,4,6(48),8(47),9,11,14(46),15,17,20,22,24(45),26,28,30(44),32(43),33,35,37(42),38,40-henicosaene has a molecular weight of 683.78 g/mol, XLogP of 8.09, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7,13,25,31-tetramethyl-1,7,13,19,25,31,42,43,44,45,46,47,48-tridecazanonacyclo[17.17.5.12,6.18,12.114,18.120,24.126,30.132,36.137,41]octatetraconta-2,4,6(48),8(47),9,11,14(46),15,17,20,22,24(45),26,28,30(44),32(43),33,35,37(42),38,40-henicosaene is sourced from PubChem (CID 71508142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).