2,3,4,5,6-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10,11,12-nonadeuterio-2-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-pyridinyl]benzo[k]phenanthridin-6-yl]phenyl]phenyl]aniline

C58H39N3 — CID 171054786

About 2,3,4,5,6-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10,11,12-nonadeuterio-2-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-pyridinyl]benzo[k]phenanthridin-6-yl]phenyl]phenyl]aniline

2,3,4,5,6-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10,11,12-nonadeuterio-2-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-pyridinyl]benzo[k]phenanthridin-6-yl]phenyl]phenyl]aniline (PubChem CID 171054786) has the molecular formula C58H39N3 and a molecular weight of 817.21 g/mol. Its IUPAC name is 2,3,4,5,6-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10,11,12-nonadeuterio-2-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-pyridinyl]benzo[k]phenanthridin-6-yl]phenyl]phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10,11,12-nonadeuterio-2-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-pyridinyl]benzo[k]phenanthridin-6-yl]phenyl]phenyl]aniline
• PubChem CID: 171054786
• Molecular Formula: C58H39N3
• Molecular Weight: 817.21 g/mol
• Exact Mass: 816.56
• IUPAC Name: 2,3,4,5,6-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10,11,12-nonadeuterio-2-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-pyridinyl]benzo[k]phenanthridin-6-yl]phenyl]phenyl]aniline
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c(-c3c([2H])c([2H])c4nc(-c5c([2H])c([2H])c(-c6c([2H])c([2H])c(N(c7c([2H])c([2H])c([2H])c([2H])c7[2H])c7c([2H])c([2H])c([2H])c([2H])c7[2H])c([2H])c6[2H])c([2H])c5[2H])c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c5c4c3[2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C58H39N3/c1-5-16-43(17-6-1)55-38-47(39-56(59-55)44-18-7-2-8-19-44)46-32-36-54-53(37-46)57-51-24-14-13-15-42(51)31-35-52(57)58(60-54)45-27-25-40(26-28-45)41-29-33-50(34-30-41)61(48-20-9-3-10-21-48)49-22-11-4-12-23-49/h1-39H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D,36D,37D,38D,39D
• InChIKey: YFXUBBZFINXBAX-ZXIRQMJYSA-N
• XLogP: 15.74
• TPSA: 29.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.21
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10,11,12-nonadeuterio-2-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-pyridinyl]benzo[k]phenanthridin-6-yl]phenyl]phenyl]aniline?

The IUPAC name of 2,3,4,5,6-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10,11,12-nonadeuterio-2-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-pyridinyl]benzo[k]phenanthridin-6-yl]phenyl]phenyl]aniline (CID 171054786) is 2,3,4,5,6-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10,11,12-nonadeuterio-2-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-pyridinyl]benzo[k]phenanthridin-6-yl]phenyl]phenyl]aniline.

What is the SMILES notation for 2,3,4,5,6-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10,11,12-nonadeuterio-2-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-pyridinyl]benzo[k]phenanthridin-6-yl]phenyl]phenyl]aniline?

The canonical SMILES for 2,3,4,5,6-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10,11,12-nonadeuterio-2-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-pyridinyl]benzo[k]phenanthridin-6-yl]phenyl]phenyl]aniline is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c(-c3c([2H])c([2H])c4nc(-c5c([2H])c([2H])c(-c6c([2H])c([2H])c(N(c7c([2H])c([2H])c([2H])c([2H])c7[2H])c7c([2H])c([2H])c([2H])c([2H])c7[2H])c([2H])c6[2H])c([2H])c5[2H])c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c5c4c3[2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 2,3,4,5,6-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10,11,12-nonadeuterio-2-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-pyridinyl]benzo[k]phenanthridin-6-yl]phenyl]phenyl]aniline?

The InChIKey is YFXUBBZFINXBAX-ZXIRQMJYSA-N. The full InChI is InChI=1S/C58H39N3/c1-5-16-43(17-6-1)55-38-47(39-56(59-55)44-18-7-2-8-19-44)46-32-36-54-53(37-46)57-51-24-14-13-15-42(51)31-35-52(57)58(60-54)45-27-25-40(26-28-45)41-29-33-50(34-30-41)61(48-20-9-3-10-21-48)49-22-11-4-12-23-49/h1-39H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D,36D,37D,38D,39D.

What are the key properties of 2,3,4,5,6-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10,11,12-nonadeuterio-2-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-pyridinyl]benzo[k]phenanthridin-6-yl]phenyl]phenyl]aniline?

2,3,4,5,6-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10,11,12-nonadeuterio-2-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-pyridinyl]benzo[k]phenanthridin-6-yl]phenyl]phenyl]aniline has a molecular weight of 817.21 g/mol, XLogP of 15.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-[1,3,4,7,8,9,10,11,12-nonadeuterio-2-[3,5-dideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-pyridinyl]benzo[k]phenanthridin-6-yl]phenyl]phenyl]aniline is sourced from PubChem (CID 171054786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).