4,5,7,16,18,19-hexadeuterio-14-[5-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C51H30N4O2 — CID 172525906

About 4,5,7,16,18,19-hexadeuterio-14-[5-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

4,5,7,16,18,19-hexadeuterio-14-[5-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 172525906) has the molecular formula C51H30N4O2 and a molecular weight of 736.86 g/mol. Its IUPAC name is 4,5,7,16,18,19-hexadeuterio-14-[5-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-14-azapentacyclo[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: 4,5,7,16,18,19-hexadeuterio-14-[5-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 172525906
• Molecular Formula: C51H30N4O2
• Molecular Weight: 736.86 g/mol
• Exact Mass: 736.27
• IUPAC Name: 4,5,7,16,18,19-hexadeuterio-14-[5-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: [2H]c1cc([2H])c2oc3ccc4c(c5c([2H])c([2H])cc([2H])c5n4-c4cc(-c5cccc6c5oc5ccccc56)ccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2c1[2H]
• InChI: InChI=1S/C51H30N4O2/c1-3-14-31(15-4-1)49-52-50(32-16-5-2-6-17-32)54-51(53-49)38-27-26-33(34-21-13-22-36-35-18-8-11-24-43(35)57-48(34)36)30-42(38)55-40-23-10-7-19-37(40)46-41(55)28-29-45-47(46)39-20-9-12-25-44(39)56-45/h1-30H/i7D,9D,19D,20D,23D,25D
• InChIKey: GUCPVOKADMYONK-KJDJURGMSA-N
• XLogP: 13.44
• TPSA: 69.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.86
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4,5,7,16,18,19-hexadeuterio-14-[5-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-14-azapentacyclo[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 4,5,7,16,18,19-hexadeuterio-14-[5-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 172525906) is 4,5,7,16,18,19-hexadeuterio-14-[5-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-14-azapentacyclo[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 4,5,7,16,18,19-hexadeuterio-14-[5-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-14-azapentacyclo[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 4,5,7,16,18,19-hexadeuterio-14-[5-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is [2H]c1cc([2H])c2oc3ccc4c(c5c([2H])c([2H])cc([2H])c5n4-c4cc(-c5cccc6c5oc5ccccc56)ccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2c1[2H].

What is the InChIKey of 4,5,7,16,18,19-hexadeuterio-14-[5-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-14-azapentacyclo[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 GUCPVOKADMYONK-KJDJURGMSA-N. The full InChI is InChI=1S/C51H30N4O2/c1-3-14-31(15-4-1)49-52-50(32-16-5-2-6-17-32)54-51(53-49)38-27-26-33(34-21-13-22-36-35-18-8-11-24-43(35)57-48(34)36)30-42(38)55-40-23-10-7-19-37(40)46-41(55)28-29-45-47(46)39-20-9-12-25-44(39)56-45/h1-30H/i7D,9D,19D,20D,23D,25D.

What are the key properties of 4,5,7,16,18,19-hexadeuterio-14-[5-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

4,5,7,16,18,19-hexadeuterio-14-[5-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-14-azapentacyclo[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 736.86 g/mol, XLogP of 13.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,7,16,18,19-hexadeuterio-14-[5-dibenzofuran-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-14-azapentacyclo[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 172525906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).