2,3,5,6-tetradeuterio-4-[4-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile

C46H27N5 — CID 176876414

About 2,3,5,6-tetradeuterio-4-[4-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile

2,3,5,6-tetradeuterio-4-[4-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 176876414) has the molecular formula C46H27N5 and a molecular weight of 662.84 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-4-[4-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-4-[4-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 176876414
• Molecular Formula: C46H27N5
• Molecular Weight: 662.84 g/mol
• Exact Mass: 662.31
• IUPAC Name: 2,3,5,6-tetradeuterio-4-[4-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3nc(-c4c([2H])c([2H])c(C#N)c([2H])c4[2H])nc(-c4ccc5c6c4c4ccccc4c4cccc(c46)n5-c4ccccc4)n3)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C46H27N5/c47-28-29-18-20-32(21-19-29)44-48-45(33-24-22-31(23-25-33)30-10-3-1-4-11-30)50-46(49-44)38-26-27-40-43-41(38)36-15-8-7-14-35(36)37-16-9-17-39(42(37)43)51(40)34-12-5-2-6-13-34/h1-27H/i1D,3D,4D,10D,11D,18D,19D,20D,21D,22D,23D,24D,25D
• InChIKey: IFCNIEMVVJTNDZ-DOLIKHJPSA-N
• XLogP: 11.25
• TPSA: 67.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.84
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-4-[4-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2,3,5,6-tetradeuterio-4-[4-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile (CID 176876414) is 2,3,5,6-tetradeuterio-4-[4-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 2,3,5,6-tetradeuterio-4-[4-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2,3,5,6-tetradeuterio-4-[4-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3nc(-c4c([2H])c([2H])c(C#N)c([2H])c4[2H])nc(-c4ccc5c6c4c4ccccc4c4cccc(c46)n5-c4ccccc4)n3)c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 2,3,5,6-tetradeuterio-4-[4-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is IFCNIEMVVJTNDZ-DOLIKHJPSA-N. The full InChI is InChI=1S/C46H27N5/c47-28-29-18-20-32(21-19-29)44-48-45(33-24-22-31(23-25-33)30-10-3-1-4-11-30)50-46(49-44)38-26-27-40-43-41(38)36-15-8-7-14-35(36)37-16-9-17-39(42(37)43)51(40)34-12-5-2-6-13-34/h1-27H/i1D,3D,4D,10D,11D,18D,19D,20D,21D,22D,23D,24D,25D.

What are the key properties of 2,3,5,6-tetradeuterio-4-[4-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?

2,3,5,6-tetradeuterio-4-[4-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 662.84 g/mol, XLogP of 11.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetradeuterio-4-[4-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 176876414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).