9-[3-(2,6-diphenylpyrimidin-4-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),3,5,7,11,15,17,19-nonaene

C₆₁H₃₉N₇ — CID 169037518

About 9-[3-(2,6-diphenylpyrimidin-4-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),3,5,7,11,15,17,19-nonaene

9-[3-(2,6-diphenylpyrimidin-4-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),3,5,7,11,15,17,19-nonaene (PubChem CID 169037518) has the molecular formula C₆₁H₃₉N₇ and a molecular weight of 870.03 g/mol. Its IUPAC name is 9-[3-(2,6-diphenylpyrimidin-4-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),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 9-[3-(2,6-diphenylpyrimidin-4-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),3,5,7,11,15,17,19-nonaene
• PubChem CID: 169037518
• Molecular Formula: C₆₁H₃₉N₇
• Molecular Weight: 870.03 g/mol
• Exact Mass: 869.33
• IUPAC Name: 9-[3-(2,6-diphenylpyrimidin-4-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),3,5,7,11,15,17,19-nonaene
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5c6c7ccccc7n(-c7cccc(-c8cc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c6ccc54)n3)c2)cc1
• InChI: InChI=1S/C61H39N7/c1-5-19-40(20-6-1)44-27-17-29-46(37-44)60-64-59(43-25-11-4-12-26-43)65-61(66-60)68-53-34-16-14-32-49(53)57-55(68)36-35-54-56(57)48-31-13-15-33-52(48)67(54)47-30-18-28-45(38-47)51-39-50(41-21-7-2-8-22-41)62-58(63-51)42-23-9-3-10-24-42/h1-39H
• InChIKey: KHQSOKYLJZHVAL-UHFFFAOYSA-N
• XLogP: 14.86
• 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	870.03
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2,6-diphenylpyrimidin-4-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),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 9-[3-(2,6-diphenylpyrimidin-4-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),3,5,7,11,15,17,19-nonaene (CID 169037518) is 9-[3-(2,6-diphenylpyrimidin-4-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),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 9-[3-(2,6-diphenylpyrimidin-4-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),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 9-[3-(2,6-diphenylpyrimidin-4-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),3,5,7,11,15,17,19-nonaene is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5c6c7ccccc7n(-c7cccc(-c8cc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c6ccc54)n3)c2)cc1.

What is the InChIKey of 9-[3-(2,6-diphenylpyrimidin-4-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),3,5,7,11,15,17,19-nonaene?

The InChIKey is KHQSOKYLJZHVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N7/c1-5-19-40(20-6-1)44-27-17-29-46(37-44)60-64-59(43-25-11-4-12-26-43)65-61(66-60)68-53-34-16-14-32-49(53)57-55(68)36-35-54-56(57)48-31-13-15-33-52(48)67(54)47-30-18-28-45(38-47)51-39-50(41-21-7-2-8-22-41)62-58(63-51)42-23-9-3-10-24-42/h1-39H.

What are the key properties of 9-[3-(2,6-diphenylpyrimidin-4-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),3,5,7,11,15,17,19-nonaene?

9-[3-(2,6-diphenylpyrimidin-4-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),3,5,7,11,15,17,19-nonaene has a molecular weight of 870.03 g/mol, XLogP of 14.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(2,6-diphenylpyrimidin-4-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),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 169037518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169037518 — identifiers, structure, computed properties (public domain)

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