25-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-methyl-15,15-diphenyl-8,25-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2(7),3,9,11,13,16(27),17,19,21,23-undecaene

C53H39N5 — CID 163853300

About 25-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-methyl-15,15-diphenyl-8,25-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2(7),3,9,11,13,16(27),17,19,21,23-undecaene

25-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-methyl-15,15-diphenyl-8,25-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2(7),3,9,11,13,16(27),17,19,21,23-undecaene (PubChem CID 163853300) has the molecular formula C53H39N5 and a molecular weight of 745.93 g/mol. Its IUPAC name is 25-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-methyl-15,15-diphenyl-8,25-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2(7),3,9,11,13,16(27),17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 25-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-methyl-15,15-diphenyl-8,25-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2(7),3,9,11,13,16(27),17,19,21,23-undecaene
• PubChem CID: 163853300
• Molecular Formula: C53H39N5
• Molecular Weight: 745.93 g/mol
• Exact Mass: 745.32
• IUPAC Name: 25-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-methyl-15,15-diphenyl-8,25-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2(7),3,9,11,13,16(27),17,19,21,23-undecaene
• SMILES: CC1CC=Cc2c1n1c3c(cc4c5ccccc5n(-c5nc(-c6ccccc6)nc(C6C=CC=CC6)n5)c4c23)C(c2ccccc2)(c2ccccc2)c2ccccc2-1
• InChI: InChI=1S/C53H39N5/c1-34-19-18-29-40-46-48-41(39-28-14-16-31-44(39)58(48)52-55-50(35-20-6-2-7-21-35)54-51(56-52)36-22-8-3-9-23-36)33-43-49(46)57(47(34)40)45-32-17-15-30-42(45)53(43,37-24-10-4-11-25-37)38-26-12-5-13-27-38/h2-18,20-22,24-34,36H,19,23H2,1H3
• InChIKey: OWEKJHFHJBSRRN-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.93
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 25-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-methyl-15,15-diphenyl-8,25-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2(7),3,9,11,13,16(27),17,19,21,23-undecaene?

The IUPAC name of 25-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-methyl-15,15-diphenyl-8,25-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2(7),3,9,11,13,16(27),17,19,21,23-undecaene (CID 163853300) is 25-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-methyl-15,15-diphenyl-8,25-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2(7),3,9,11,13,16(27),17,19,21,23-undecaene.

What is the SMILES notation for 25-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-methyl-15,15-diphenyl-8,25-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2(7),3,9,11,13,16(27),17,19,21,23-undecaene?

The canonical SMILES for 25-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-methyl-15,15-diphenyl-8,25-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2(7),3,9,11,13,16(27),17,19,21,23-undecaene is CC1CC=Cc2c1n1c3c(cc4c5ccccc5n(-c5nc(-c6ccccc6)nc(C6C=CC=CC6)n5)c4c23)C(c2ccccc2)(c2ccccc2)c2ccccc2-1.

What is the InChIKey of 25-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-methyl-15,15-diphenyl-8,25-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2(7),3,9,11,13,16(27),17,19,21,23-undecaene?

The InChIKey is OWEKJHFHJBSRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N5/c1-34-19-18-29-40-46-48-41(39-28-14-16-31-44(39)58(48)52-55-50(35-20-6-2-7-21-35)54-51(56-52)36-22-8-3-9-23-36)33-43-49(46)57(47(34)40)45-32-17-15-30-42(45)53(43,37-24-10-4-11-25-37)38-26-12-5-13-27-38/h2-18,20-22,24-34,36H,19,23H2,1H3.

What are the key properties of 25-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-methyl-15,15-diphenyl-8,25-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2(7),3,9,11,13,16(27),17,19,21,23-undecaene?

25-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-methyl-15,15-diphenyl-8,25-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2(7),3,9,11,13,16(27),17,19,21,23-undecaene has a molecular weight of 745.93 g/mol, XLogP of 12.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 25-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-methyl-15,15-diphenyl-8,25-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2(7),3,9,11,13,16(27),17,19,21,23-undecaene is sourced from PubChem (CID 163853300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).