4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene

C51H32N4OS — CID 163931091

About 4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene

4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene (PubChem CID 163931091) has the molecular formula C51H32N4OS and a molecular weight of 748.91 g/mol. Its IUPAC name is 4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene.

Molecular Properties

• Compound Name: 4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene
• PubChem CID: 163931091
• Molecular Formula: C51H32N4OS
• Molecular Weight: 748.91 g/mol
• Exact Mass: 748.23
• IUPAC Name: 4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene
• SMILES: C1=CC2C(c3ccccc3N2c2ccccc2)c2c1oc1cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5sc6ccccc6c45)n3)c21
• InChI: InChI=1S/C51H32N4OS/c1-3-14-31(15-4-1)32-16-11-17-33(30-32)49-52-50(37-23-13-27-44-45(37)36-21-8-10-26-43(36)57-44)54-51(53-49)38-22-12-25-41-47(38)48-42(56-41)29-28-40-46(48)35-20-7-9-24-39(35)55(40)34-18-5-2-6-19-34/h1-30,40,46H
• InChIKey: JSQLZNXVTGSEBX-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 55.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.91
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene?

The IUPAC name of 4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene (CID 163931091) is 4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene.

What is the SMILES notation for 4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene?

The canonical SMILES for 4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene is C1=CC2C(c3ccccc3N2c2ccccc2)c2c1oc1cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5sc6ccccc6c45)n3)c21.

What is the InChIKey of 4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene?

The InChIKey is JSQLZNXVTGSEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4OS/c1-3-14-31(15-4-1)32-16-11-17-33(30-32)49-52-50(37-23-13-27-44-45(37)36-21-8-10-26-43(36)57-44)54-51(53-49)38-22-12-25-41-47(38)48-42(56-41)29-28-40-46(48)35-20-7-9-24-39(35)55(40)34-18-5-2-6-19-34/h1-30,40,46H.

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

4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene has a molecular weight of 748.91 g/mol, XLogP of 13.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene is sourced from PubChem (CID 163931091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).