9-[4-[4-(2,3-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-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

C51H33N5S — CID 162363010

About 9-[4-[4-(2,3-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-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-[4-(2,3-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-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 162363010) has the molecular formula C51H33N5S and a molecular weight of 747.93 g/mol. Its IUPAC name is 9-[4-[4-(2,3-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-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-[4-(2,3-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-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: 162363010
• Molecular Formula: C51H33N5S
• Molecular Weight: 747.93 g/mol
• Exact Mass: 747.25
• IUPAC Name: 9-[4-[4-(2,3-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-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: C1=c2sc3ccccc3c2=CCC1c1nc(-c2ccccc2)nc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5ccc43)cc2)n1
• InChI: InChI=1S/C51H33N5S/c1-3-13-32(14-4-1)49-52-50(54-51(53-49)34-25-28-38-37-17-9-12-22-45(37)57-46(38)31-34)33-23-26-36(27-24-33)56-42-21-11-8-19-40(42)48-44(56)30-29-43-47(48)39-18-7-10-20-41(39)55(43)35-15-5-2-6-16-35/h1-24,26-31,34H,25H2
• InChIKey: AAYVWKYZRJLLOL-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.93
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(2,3-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-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-[4-(2,3-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-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 162363010) is 9-[4-[4-(2,3-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-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-[4-(2,3-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-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-[4-(2,3-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-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 C1=c2sc3ccccc3c2=CCC1c1nc(-c2ccccc2)nc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5ccc43)cc2)n1.

What is the InChIKey of 9-[4-[4-(2,3-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-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 AAYVWKYZRJLLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N5S/c1-3-13-32(14-4-1)49-52-50(54-51(53-49)34-25-28-38-37-17-9-12-22-45(37)57-46(38)31-34)33-23-26-36(27-24-33)56-42-21-11-8-19-40(42)48-44(56)30-29-43-47(48)39-18-7-10-20-41(39)55(43)35-15-5-2-6-16-35/h1-24,26-31,34H,25H2.

What are the key properties of 9-[4-[4-(2,3-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-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-[4-(2,3-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-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 747.93 g/mol, XLogP of 11.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-(2,3-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-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 162363010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).