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

C37H22N6O — CID 139525045

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

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-oxa-4,6,9-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 139525045) has the molecular formula C37H22N6O and a molecular weight of 566.62 g/mol. Its IUPAC name is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-oxa-4,6,9-triazapentacyclo[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-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-oxa-4,6,9-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 139525045
• Molecular Formula: C37H22N6O
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.19
• IUPAC Name: 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-oxa-4,6,9-triazapentacyclo[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(-c3cccc(-n4c5cncnc5c5c6c(ccc54)oc4ccccc46)c3)n2)cc1
• InChI: InChI=1S/C37H22N6O/c1-3-10-23(11-4-1)35-40-36(24-12-5-2-6-13-24)42-37(41-35)25-14-9-15-26(20-25)43-28-18-19-31-32(27-16-7-8-17-30(27)44-31)33(28)34-29(43)21-38-22-39-34/h1-22H
• InChIKey: MYMGXVMUYPVCNG-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 82.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-oxa-4,6,9-triazapentacyclo[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-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-oxa-4,6,9-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 139525045) is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-oxa-4,6,9-triazapentacyclo[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-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-oxa-4,6,9-triazapentacyclo[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-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-oxa-4,6,9-triazapentacyclo[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(-c3cccc(-n4c5cncnc5c5c6c(ccc54)oc4ccccc46)c3)n2)cc1.

What is the InChIKey of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-oxa-4,6,9-triazapentacyclo[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 MYMGXVMUYPVCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N6O/c1-3-10-23(11-4-1)35-40-36(24-12-5-2-6-13-24)42-37(41-35)25-14-9-15-26(20-25)43-28-18-19-31-32(27-16-7-8-17-30(27)44-31)33(28)34-29(43)21-38-22-39-34/h1-22H.

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

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-oxa-4,6,9-triazapentacyclo[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 566.62 g/mol, XLogP of 8.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-oxa-4,6,9-triazapentacyclo[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 139525045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).