9-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,14-diphenyl-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

C45H29N5 — CID 170255512

About 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,14-diphenyl-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)-11,14-diphenyl-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 170255512) has the molecular formula C45H29N5 and a molecular weight of 639.76 g/mol. Its IUPAC name is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,14-diphenyl-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)-11,14-diphenyl-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: 170255512
• Molecular Formula: C45H29N5
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.24
• IUPAC Name: 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,14-diphenyl-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(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5cc(-c5ccccc5)c43)n2)cc1
• InChI: InChI=1S/C45H29N5/c1-5-17-30(18-6-1)36-29-39-40(34-25-13-15-27-37(34)49(39)33-23-11-4-12-24-33)41-35-26-14-16-28-38(35)50(42(36)41)45-47-43(31-19-7-2-8-20-31)46-44(48-45)32-21-9-3-10-22-32/h1-29H
• InChIKey: MMZZOJQEYCTTDH-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,14-diphenyl-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)-11,14-diphenyl-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 170255512) is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,14-diphenyl-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)-11,14-diphenyl-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)-11,14-diphenyl-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(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5cc(-c5ccccc5)c43)n2)cc1.

What is the InChIKey of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,14-diphenyl-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 MMZZOJQEYCTTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N5/c1-5-17-30(18-6-1)36-29-39-40(34-25-13-15-27-37(34)49(39)33-23-11-4-12-24-33)41-35-26-14-16-28-38(35)50(42(36)41)45-47-43(31-19-7-2-8-20-31)46-44(48-45)32-21-9-3-10-22-32/h1-29H.

What are the key properties of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,14-diphenyl-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)-11,14-diphenyl-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 639.76 g/mol, XLogP of 11.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,14-diphenyl-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 170255512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).