7,13,25,31-tetramethyl-1,7,13,19,25,31,43,44,45,46,47,48-dodecazanonacyclo[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

C40H34N12 — CID 71508143

About 7,13,25,31-tetramethyl-1,7,13,19,25,31,43,44,45,46,47,48-dodecazanonacyclo[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-1,7,13,19,25,31,43,44,45,46,47,48-dodecazanonacyclo[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 71508143) has the molecular formula C40H34N12 and a molecular weight of 682.80 g/mol. Its IUPAC name is 7,13,25,31-tetramethyl-1,7,13,19,25,31,43,44,45,46,47,48-dodecazanonacyclo[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-1,7,13,19,25,31,43,44,45,46,47,48-dodecazanonacyclo[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: 71508143
• Molecular Formula: C40H34N12
• Molecular Weight: 682.80 g/mol
• Exact Mass: 682.30
• IUPAC Name: 7,13,25,31-tetramethyl-1,7,13,19,25,31,43,44,45,46,47,48-dodecazanonacyclo[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(c3)N(c3cccc1n3)c1cccc(n1)N(C)c1cccc(n1)N(C)c1cccc2n1
• InChI: InChI=1S/C40H34N12/c1-47-29-14-6-15-30(41-29)48(2)34-19-9-24-39(44-34)52-28-13-5-12-27(26-28)51(37-22-8-18-33(47)43-37)38-23-10-20-35(45-38)49(3)31-16-7-17-32(42-31)50(4)36-21-11-25-40(52)46-36/h5-26H,1-4H3
• InChIKey: ZPWCJGOPQHHFGP-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 96.78 Ų
• H-Bond Acceptors: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.80
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7,13,25,31-tetramethyl-1,7,13,19,25,31,43,44,45,46,47,48-dodecazanonacyclo[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-1,7,13,19,25,31,43,44,45,46,47,48-dodecazanonacyclo[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 71508143) is 7,13,25,31-tetramethyl-1,7,13,19,25,31,43,44,45,46,47,48-dodecazanonacyclo[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-1,7,13,19,25,31,43,44,45,46,47,48-dodecazanonacyclo[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-1,7,13,19,25,31,43,44,45,46,47,48-dodecazanonacyclo[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(c3)N(c3cccc1n3)c1cccc(n1)N(C)c1cccc(n1)N(C)c1cccc2n1.

What is the InChIKey of 7,13,25,31-tetramethyl-1,7,13,19,25,31,43,44,45,46,47,48-dodecazanonacyclo[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 ZPWCJGOPQHHFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N12/c1-47-29-14-6-15-30(41-29)48(2)34-19-9-24-39(44-34)52-28-13-5-12-27(26-28)51(37-22-8-18-33(47)43-37)38-23-10-20-35(45-38)49(3)31-16-7-17-32(42-31)50(4)36-21-11-25-40(52)46-36/h5-26H,1-4H3.

What are the key properties of 7,13,25,31-tetramethyl-1,7,13,19,25,31,43,44,45,46,47,48-dodecazanonacyclo[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-1,7,13,19,25,31,43,44,45,46,47,48-dodecazanonacyclo[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 682.80 g/mol, XLogP of 8.69, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7,13,25,31-tetramethyl-1,7,13,19,25,31,43,44,45,46,47,48-dodecazanonacyclo[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 71508143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).