9-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(4-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 169036954

About 9-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(4-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-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(4-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 169036954) has the molecular formula C61H39N7 and a molecular weight of 870.03 g/mol. Its IUPAC name is 9-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(4-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-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(4-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: 169036954
• Molecular Formula: C61H39N7
• Molecular Weight: 870.03 g/mol
• Exact Mass: 869.33
• IUPAC Name: 9-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(4-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(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)c6ccc54)n3)cc2)cc1
• InChI: InChI=1S/C61H39N7/c1-5-19-40(20-6-1)41-33-35-45(36-34-41)59-64-58(44-25-11-4-12-26-44)65-61(66-59)68-52-31-17-14-28-47(52)57-55(68)38-37-54-56(57)46-27-13-16-30-51(46)67(54)53-32-18-15-29-48(53)60-62-49(42-21-7-2-8-22-42)39-50(63-60)43-23-9-3-10-24-43/h1-39H
• InChIKey: DSSVYLDDTVQWDL-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-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(4-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-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(4-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 169036954) is 9-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(4-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-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(4-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-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(4-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(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)c6ccc54)n3)cc2)cc1.

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

What are the key properties of 9-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(4-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-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(4-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-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(4-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 169036954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).