N,N-diphenyl-4-[3,5,6,8-tetradeuterio-4,7-diphenyl-9-[4-(N-phenylanilino)phenyl]-1,10-phenanthrolin-2-yl]aniline

C60H42N4 — CID 58309344

About N,N-diphenyl-4-[3,5,6,8-tetradeuterio-4,7-diphenyl-9-[4-(N-phenylanilino)phenyl]-1,10-phenanthrolin-2-yl]aniline

N,N-diphenyl-4-[3,5,6,8-tetradeuterio-4,7-diphenyl-9-[4-(N-phenylanilino)phenyl]-1,10-phenanthrolin-2-yl]aniline (PubChem CID 58309344) has the molecular formula C60H42N4 and a molecular weight of 823.05 g/mol. Its IUPAC name is N,N-diphenyl-4-[3,5,6,8-tetradeuterio-4,7-diphenyl-9-[4-(N-phenylanilino)phenyl]-1,10-phenanthrolin-2-yl]aniline.

Molecular Properties

• Compound Name: N,N-diphenyl-4-[3,5,6,8-tetradeuterio-4,7-diphenyl-9-[4-(N-phenylanilino)phenyl]-1,10-phenanthrolin-2-yl]aniline
• PubChem CID: 58309344
• Molecular Formula: C60H42N4
• Molecular Weight: 823.05 g/mol
• Exact Mass: 822.37
• IUPAC Name: N,N-diphenyl-4-[3,5,6,8-tetradeuterio-4,7-diphenyl-9-[4-(N-phenylanilino)phenyl]-1,10-phenanthrolin-2-yl]aniline
• SMILES: [2H]c1c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)nc2c(c([2H])c([2H])c3c(-c4ccccc4)c([2H])c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)nc32)c1-c1ccccc1
• InChI: InChI=1S/C60H42N4/c1-7-19-43(20-8-1)55-41-57(45-31-35-51(36-32-45)63(47-23-11-3-12-24-47)48-25-13-4-14-26-48)61-59-53(55)39-40-54-56(44-21-9-2-10-22-44)42-58(62-60(54)59)46-33-37-52(38-34-46)64(49-27-15-5-16-28-49)50-29-17-6-18-30-50/h1-42H/i39D,40D,41D,42D
• InChIKey: XRACBPVADFLCHA-JEELWCQFSA-N
• XLogP: 16.39
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.05
LogP ≤ 5	16.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[3,5,6,8-tetradeuterio-4,7-diphenyl-9-[4-(N-phenylanilino)phenyl]-1,10-phenanthrolin-2-yl]aniline?

The IUPAC name of N,N-diphenyl-4-[3,5,6,8-tetradeuterio-4,7-diphenyl-9-[4-(N-phenylanilino)phenyl]-1,10-phenanthrolin-2-yl]aniline (CID 58309344) is N,N-diphenyl-4-[3,5,6,8-tetradeuterio-4,7-diphenyl-9-[4-(N-phenylanilino)phenyl]-1,10-phenanthrolin-2-yl]aniline.

What is the SMILES notation for N,N-diphenyl-4-[3,5,6,8-tetradeuterio-4,7-diphenyl-9-[4-(N-phenylanilino)phenyl]-1,10-phenanthrolin-2-yl]aniline?

The canonical SMILES for N,N-diphenyl-4-[3,5,6,8-tetradeuterio-4,7-diphenyl-9-[4-(N-phenylanilino)phenyl]-1,10-phenanthrolin-2-yl]aniline is [2H]c1c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)nc2c(c([2H])c([2H])c3c(-c4ccccc4)c([2H])c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)nc32)c1-c1ccccc1.

What is the InChIKey of N,N-diphenyl-4-[3,5,6,8-tetradeuterio-4,7-diphenyl-9-[4-(N-phenylanilino)phenyl]-1,10-phenanthrolin-2-yl]aniline?

The InChIKey is XRACBPVADFLCHA-JEELWCQFSA-N. The full InChI is InChI=1S/C60H42N4/c1-7-19-43(20-8-1)55-41-57(45-31-35-51(36-32-45)63(47-23-11-3-12-24-47)48-25-13-4-14-26-48)61-59-53(55)39-40-54-56(44-21-9-2-10-22-44)42-58(62-60(54)59)46-33-37-52(38-34-46)64(49-27-15-5-16-28-49)50-29-17-6-18-30-50/h1-42H/i39D,40D,41D,42D.

What are the key properties of N,N-diphenyl-4-[3,5,6,8-tetradeuterio-4,7-diphenyl-9-[4-(N-phenylanilino)phenyl]-1,10-phenanthrolin-2-yl]aniline?

N,N-diphenyl-4-[3,5,6,8-tetradeuterio-4,7-diphenyl-9-[4-(N-phenylanilino)phenyl]-1,10-phenanthrolin-2-yl]aniline has a molecular weight of 823.05 g/mol, XLogP of 16.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-4-[3,5,6,8-tetradeuterio-4,7-diphenyl-9-[4-(N-phenylanilino)phenyl]-1,10-phenanthrolin-2-yl]aniline is sourced from PubChem (CID 58309344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).