11-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-2,16-diphenyl-25-[3-[(2S)-3-phenyl-2H-azirin-2-yl]phenyl]-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene

C71H48N8 — CID 126566598

About 11-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-2,16-diphenyl-25-[3-[(2S)-3-phenyl-2H-azirin-2-yl]phenyl]-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene

11-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-2,16-diphenyl-25-[3-[(2S)-3-phenyl-2H-azirin-2-yl]phenyl]-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene (PubChem CID 126566598) has the molecular formula C71H48N8 and a molecular weight of 1013.22 g/mol. Its IUPAC name is 11-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-2,16-diphenyl-25-[3-[(2S)-3-phenyl-2H-azirin-2-yl]phenyl]-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene.

Molecular Properties

• Compound Name: 11-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-2,16-diphenyl-25-[3-[(2S)-3-phenyl-2H-azirin-2-yl]phenyl]-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene
• PubChem CID: 126566598
• Molecular Formula: C71H48N8
• Molecular Weight: 1013.22 g/mol
• Exact Mass: 1012.40
• IUPAC Name: 11-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-2,16-diphenyl-25-[3-[(2S)-3-phenyl-2H-azirin-2-yl]phenyl]-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene
• SMILES: c1ccc(C2=NC(c3ccccc3)NC(c3cccc(-n4c5ccccc5c5c6c(ccc54)N(c4ccccc4)c4c(ccc5c4c4ccccc4n5-c4cccc([C@@H]5N=C5c5ccccc5)c4)N6c4ccccc4)c3)=N2)cc1
• InChI: InChI=1S/C71H48N8/c1-6-22-46(23-7-1)65-66(72-65)49-28-20-34-53(44-49)76-57-38-18-16-36-55(57)63-59(76)40-42-61-67(63)78(51-30-12-4-13-31-51)62-43-41-60-64(68(62)79(61)52-32-14-5-15-33-52)56-37-17-19-39-58(56)77(60)54-35-21-29-50(45-54)71-74-69(47-24-8-2-9-25-47)73-70(75-71)48-26-10-3-11-27-48/h1-45,66,69H,(H,73,74,75)/t66-,69?/m0/s1
• InChIKey: MPXRJVBILKTNAU-LWBBXLJZSA-N
• XLogP: 17.17
• TPSA: 65.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.22
LogP ≤ 5	17.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 11-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-2,16-diphenyl-25-[3-[(2S)-3-phenyl-2H-azirin-2-yl]phenyl]-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene?

The IUPAC name of 11-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-2,16-diphenyl-25-[3-[(2S)-3-phenyl-2H-azirin-2-yl]phenyl]-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene (CID 126566598) is 11-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-2,16-diphenyl-25-[3-[(2S)-3-phenyl-2H-azirin-2-yl]phenyl]-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene.

What is the SMILES notation for 11-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-2,16-diphenyl-25-[3-[(2S)-3-phenyl-2H-azirin-2-yl]phenyl]-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene?

The canonical SMILES for 11-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-2,16-diphenyl-25-[3-[(2S)-3-phenyl-2H-azirin-2-yl]phenyl]-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene is c1ccc(C2=NC(c3ccccc3)NC(c3cccc(-n4c5ccccc5c5c6c(ccc54)N(c4ccccc4)c4c(ccc5c4c4ccccc4n5-c4cccc([C@@H]5N=C5c5ccccc5)c4)N6c4ccccc4)c3)=N2)cc1.

What is the InChIKey of 11-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-2,16-diphenyl-25-[3-[(2S)-3-phenyl-2H-azirin-2-yl]phenyl]-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene?

The InChIKey is MPXRJVBILKTNAU-LWBBXLJZSA-N. The full InChI is InChI=1S/C71H48N8/c1-6-22-46(23-7-1)65-66(72-65)49-28-20-34-53(44-49)76-57-38-18-16-36-55(57)63-59(76)40-42-61-67(63)78(51-30-12-4-13-31-51)62-43-41-60-64(68(62)79(61)52-32-14-5-15-33-52)56-37-17-19-39-58(56)77(60)54-35-21-29-50(45-54)71-74-69(47-24-8-2-9-25-47)73-70(75-71)48-26-10-3-11-27-48/h1-45,66,69H,(H,73,74,75)/t66-,69?/m0/s1.

What are the key properties of 11-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-2,16-diphenyl-25-[3-[(2S)-3-phenyl-2H-azirin-2-yl]phenyl]-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene?

11-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-2,16-diphenyl-25-[3-[(2S)-3-phenyl-2H-azirin-2-yl]phenyl]-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene has a molecular weight of 1013.22 g/mol, XLogP of 17.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-2,16-diphenyl-25-[3-[(2S)-3-phenyl-2H-azirin-2-yl]phenyl]-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene is sourced from PubChem (CID 126566598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).