9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(6-phenyl-2-pyridinyl)-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

C44H28N6 — CID 118504570

About 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(6-phenyl-2-pyridinyl)-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(6-phenyl-2-pyridinyl)-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 118504570) has the molecular formula C44H28N6 and a molecular weight of 640.75 g/mol. Its IUPAC name is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(6-phenyl-2-pyridinyl)-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(6-phenyl-2-pyridinyl)-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: 118504570
• Molecular Formula: C44H28N6
• Molecular Weight: 640.75 g/mol
• Exact Mass: 640.24
• IUPAC Name: 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(6-phenyl-2-pyridinyl)-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(-n3c4ccccc4c4c5c6ccccc6n(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5ccc43)n2)cc1
• InChI: InChI=1S/C44H28N6/c1-4-15-29(16-5-1)34-23-14-26-39(45-34)49-35-24-12-10-21-32(35)40-37(49)27-28-38-41(40)33-22-11-13-25-36(33)50(38)44-47-42(30-17-6-2-7-18-30)46-43(48-44)31-19-8-3-9-20-31/h1-28H
• InChIKey: YQILXUDQCGNTBA-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 61.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.75
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(6-phenyl-2-pyridinyl)-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(6-phenyl-2-pyridinyl)-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 118504570) is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(6-phenyl-2-pyridinyl)-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(6-phenyl-2-pyridinyl)-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(6-phenyl-2-pyridinyl)-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(-n3c4ccccc4c4c5c6ccccc6n(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5ccc43)n2)cc1.

What is the InChIKey of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(6-phenyl-2-pyridinyl)-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 YQILXUDQCGNTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N6/c1-4-15-29(16-5-1)34-23-14-26-39(45-34)49-35-24-12-10-21-32(35)40-37(49)27-28-38-41(40)33-22-11-13-25-36(33)50(38)44-47-42(30-17-6-2-7-18-30)46-43(48-44)31-19-8-3-9-20-31/h1-28H.

What are the key properties of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(6-phenyl-2-pyridinyl)-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-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(6-phenyl-2-pyridinyl)-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 640.75 g/mol, XLogP of 10.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-(6-phenyl-2-pyridinyl)-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 118504570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).