5,7,11,12,16,18-hexadeuterio-9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-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

C45H29N5 — CID 164847710

About 5,7,11,12,16,18-hexadeuterio-9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-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

5,7,11,12,16,18-hexadeuterio-9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-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 164847710) has the molecular formula C45H29N5 and a molecular weight of 650.83 g/mol. Its IUPAC name is 5,7,11,12,16,18-hexadeuterio-9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-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: 5,7,11,12,16,18-hexadeuterio-9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-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: 164847710
• Molecular Formula: C45H29N5
• Molecular Weight: 650.83 g/mol
• Exact Mass: 650.31
• IUPAC Name: 5,7,11,12,16,18-hexadeuterio-9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-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: [2H]c1cc([2H])c2c(c1)c1c3c4cc([2H])cc([2H])c4n(-c4nc(-c5ccccc5)nc(-c5cccc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5)n4)c3c([2H])c([2H])c1n2-c1ccccc1
• InChI: InChI=1S/C45H29N5/c1-4-15-30(16-5-1)32-19-14-20-33(29-32)44-46-43(31-17-6-2-7-18-31)47-45(48-44)50-38-26-13-11-24-36(38)42-40(50)28-27-39-41(42)35-23-10-12-25-37(35)49(39)34-21-8-3-9-22-34/h1-29H/i1D,4D,5D,10D,11D,15D,16D,25D,26D,27D,28D
• InChIKey: HBVVHVCHXZBTFF-JDXDNLMHSA-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	650.83
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5,7,11,12,16,18-hexadeuterio-9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-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 5,7,11,12,16,18-hexadeuterio-9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-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 164847710) is 5,7,11,12,16,18-hexadeuterio-9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-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 5,7,11,12,16,18-hexadeuterio-9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-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 5,7,11,12,16,18-hexadeuterio-9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-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 [2H]c1cc([2H])c2c(c1)c1c3c4cc([2H])cc([2H])c4n(-c4nc(-c5ccccc5)nc(-c5cccc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5)n4)c3c([2H])c([2H])c1n2-c1ccccc1.

What is the InChIKey of 5,7,11,12,16,18-hexadeuterio-9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-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 HBVVHVCHXZBTFF-JDXDNLMHSA-N. The full InChI is InChI=1S/C45H29N5/c1-4-15-30(16-5-1)32-19-14-20-33(29-32)44-46-43(31-17-6-2-7-18-31)47-45(48-44)50-38-26-13-11-24-36(38)42-40(50)28-27-39-41(42)35-23-10-12-25-37(35)49(39)34-21-8-3-9-22-34/h1-29H/i1D,4D,5D,10D,11D,15D,16D,25D,26D,27D,28D.

What are the key properties of 5,7,11,12,16,18-hexadeuterio-9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-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?

5,7,11,12,16,18-hexadeuterio-9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-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 650.83 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 5,7,11,12,16,18-hexadeuterio-9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-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 164847710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).