9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene

C61H41N7 — CID 170137828

About 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene

9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene (PubChem CID 170137828) has the molecular formula C61H41N7 and a molecular weight of 872.05 g/mol. Its IUPAC name is 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene.

Molecular Properties

• Compound Name: 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene
• PubChem CID: 170137828
• Molecular Formula: C61H41N7
• Molecular Weight: 872.05 g/mol
• Exact Mass: 871.34
• IUPAC Name: 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene
• SMILES: C1=Cc2c(c3c4c5ccccc5n(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)c4ccc3n2-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccccc4)c3)n2)CC1
• InChI: InChI=1S/C61H41N7/c1-5-18-40(19-6-1)45-26-17-27-46(38-45)60-64-59(43-24-11-4-12-25-43)65-61(66-60)68-53-31-16-14-29-49(53)57-55(68)37-36-54-56(57)48-28-13-15-30-52(48)67(54)47-34-32-44(33-35-47)58-62-50(41-20-7-2-8-21-41)39-51(63-58)42-22-9-3-10-23-42/h1-13,15-28,30-39H,14,29H2
• InChIKey: ORYLEAORRKTCPC-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 74.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.05
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene?

The IUPAC name of 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene (CID 170137828) is 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene.

What is the SMILES notation for 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene?

The canonical SMILES for 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene is C1=Cc2c(c3c4c5ccccc5n(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)c4ccc3n2-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccccc4)c3)n2)CC1.

What is the InChIKey of 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene?

The InChIKey is ORYLEAORRKTCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41N7/c1-5-18-40(19-6-1)45-26-17-27-46(38-45)60-64-59(43-24-11-4-12-25-43)65-61(66-60)68-53-31-16-14-29-49(53)57-55(68)37-36-54-56(57)48-28-13-15-30-52(48)67(54)47-34-32-44(33-35-47)58-62-50(41-20-7-2-8-21-41)39-51(63-58)42-22-9-3-10-23-42/h1-13,15-28,30-39H,14,29H2.

What are the key properties of 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene?

9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene has a molecular weight of 872.05 g/mol, XLogP of 14.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene is sourced from PubChem (CID 170137828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).