2-(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)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

C37H23N3O — CID 164937139

About 2-(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)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

2-(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)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 164937139) has the molecular formula C37H23N3O and a molecular weight of 534.67 g/mol. Its IUPAC name is 2-(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)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(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)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 164937139
• Molecular Formula: C37H23N3O
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.24
• IUPAC Name: 2-(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)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c([2H])c2c1Oc1c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c-2c13
• InChI: InChI=1S/C37H23N3O/c1-3-9-24(10-4-1)25-17-19-28(20-18-25)36-38-35(27-11-5-2-6-12-27)39-37(40-36)29-21-22-32-31(23-29)30-15-7-13-26-14-8-16-33(41-32)34(26)30/h1-23H/i7D,8D,13D,14D,15D,16D,21D,22D,23D
• InChIKey: CLTLYUZJTMGWSM-DEDUOPFQSA-N
• XLogP: 9.47
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(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)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(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)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 164937139) is 2-(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)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(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)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(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)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c([2H])c2c1Oc1c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c-2c13.

What is the InChIKey of 2-(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)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is CLTLYUZJTMGWSM-DEDUOPFQSA-N. The full InChI is InChI=1S/C37H23N3O/c1-3-9-24(10-4-1)25-17-19-28(20-18-25)36-38-35(27-11-5-2-6-12-27)39-37(40-36)29-21-22-32-31(23-29)30-15-7-13-26-14-8-16-33(41-32)34(26)30/h1-23H/i7D,8D,13D,14D,15D,16D,21D,22D,23D.

What are the key properties of 2-(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)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

2-(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)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 534.67 g/mol, XLogP of 9.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(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)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 164937139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).