9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C61H41N7 — CID 170138787

About 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 170138787) 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-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 170138787
• 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-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: c1ccc(C2=NC(c3ccc(-c4ccccc4)cc3)NC(n3c4ccccc4c4c5c6ccccc6n(-c6ccc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)cc6)c5ccc43)=N2)cc1
• InChI: InChI=1S/C61H41N7/c1-5-17-40(18-6-1)41-29-31-45(32-30-41)60-64-59(44-23-11-4-12-24-44)65-61(66-60)68-53-28-16-14-26-49(53)57-55(68)38-37-54-56(57)48-25-13-15-27-52(48)67(54)47-35-33-46(34-36-47)58-62-50(42-19-7-2-8-20-42)39-51(63-58)43-21-9-3-10-22-43/h1-39,60H,(H,64,65,66)
• InChIKey: MJRYNGXDSAOTQQ-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 72.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.05
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	1
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-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 170138787) is 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc(C2=NC(c3ccc(-c4ccccc4)cc3)NC(n3c4ccccc4c4c5c6ccccc6n(-c6ccc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)cc6)c5ccc43)=N2)cc1.

What is the InChIKey of 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

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

What are the key properties of 9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 872.05 g/mol, XLogP of 14.30, 7 rotatable bonds, 1 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-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 170138787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).