5-deuterio-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]pyrimidine

C38H24N2O — CID 164936943

About 5-deuterio-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]pyrimidine

5-deuterio-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]pyrimidine (PubChem CID 164936943) has the molecular formula C38H24N2O and a molecular weight of 548.77 g/mol. Its IUPAC name is 5-deuterio-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]pyrimidine.

Molecular Properties

• Compound Name: 5-deuterio-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]pyrimidine
• PubChem CID: 164936943
• Molecular Formula: C38H24N2O
• Molecular Weight: 548.77 g/mol
• Exact Mass: 548.34
• IUPAC Name: 5-deuterio-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]pyrimidine
• SMILES: [2H]c1c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])nc(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])nc1-c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])-c2c([2H])c([2H])c([2H])c4c([2H])c([2H])c([2H])c(c24)O3)c([2H])c1[2H]
• InChI: InChI=1S/C38H24N2O/c1-3-9-26(10-4-1)33-24-34(40-38(39-33)29-11-5-2-6-12-29)27-19-17-25(18-20-27)30-21-22-35-32(23-30)31-15-7-13-28-14-8-16-36(41-35)37(28)31/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D
• InChIKey: SNOFPLGYFLBJSI-ZGGARASKSA-N
• XLogP: 10.07
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.77
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-deuterio-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]pyrimidine?

The IUPAC name of 5-deuterio-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]pyrimidine (CID 164936943) is 5-deuterio-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]pyrimidine.

What is the SMILES notation for 5-deuterio-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]pyrimidine?

The canonical SMILES for 5-deuterio-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]pyrimidine is [2H]c1c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])nc(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])nc1-c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])-c2c([2H])c([2H])c([2H])c4c([2H])c([2H])c([2H])c(c24)O3)c([2H])c1[2H].

What is the InChIKey of 5-deuterio-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]pyrimidine?

The InChIKey is SNOFPLGYFLBJSI-ZGGARASKSA-N. The full InChI is InChI=1S/C38H24N2O/c1-3-9-26(10-4-1)33-24-34(40-38(39-33)29-11-5-2-6-12-29)27-19-17-25(18-20-27)30-21-22-35-32(23-30)31-15-7-13-28-14-8-16-36(41-35)37(28)31/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D.

What are the key properties of 5-deuterio-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]pyrimidine?

5-deuterio-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]pyrimidine has a molecular weight of 548.77 g/mol, XLogP of 10.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-deuterio-2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(3,5,6,10,11,12,14,15,16-nonadeuterio-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]pyrimidine is sourced from PubChem (CID 164936943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).