5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2,3-dihydro-1H-inden-5-yl)-2-phenylpyridine

C58H55N3 — CID 171405020

About 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2,3-dihydro-1H-inden-5-yl)-2-phenylpyridine

5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2,3-dihydro-1H-inden-5-yl)-2-phenylpyridine (PubChem CID 171405020) has the molecular formula C58H55N3 and a molecular weight of 798.12 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2,3-dihydro-1H-inden-5-yl)-2-phenylpyridine.

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2,3-dihydro-1H-inden-5-yl)-2-phenylpyridine
• PubChem CID: 171405020
• Molecular Formula: C58H55N3
• Molecular Weight: 798.12 g/mol
• Exact Mass: 797.46
• IUPAC Name: 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2,3-dihydro-1H-inden-5-yl)-2-phenylpyridine
• SMILES: [2H]C([2H])(c1cc(CC(C)(C)c2ccc(-c3ccccc3)nc2)cc(CC(C)(C)c2ccc(-c3ccccc3)nc2)c1)C([2H])([2H])c1cnc(-c2ccccc2)cc1-c1ccc2c(c1)CCC2
• InChI: InChI=1S/C58H55N3/c1-57(2,51-27-29-54(60-39-51)45-15-8-5-9-16-45)36-42-31-41(32-43(33-42)37-58(3,4)52-28-30-55(61-40-52)46-17-10-6-11-18-46)23-24-50-38-59-56(47-19-12-7-13-20-47)35-53(50)49-26-25-44-21-14-22-48(44)34-49/h5-13,15-20,25-35,38-40H,14,21-24,36-37H2,1-4H3/i23D2,24D2
• InChIKey: ARKMRDNHDCWCLR-VBUDNUALSA-N
• XLogP: 13.85
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.12
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2,3-dihydro-1H-inden-5-yl)-2-phenylpyridine?

The IUPAC name of 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2,3-dihydro-1H-inden-5-yl)-2-phenylpyridine (CID 171405020) is 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2,3-dihydro-1H-inden-5-yl)-2-phenylpyridine.

What is the SMILES notation for 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2,3-dihydro-1H-inden-5-yl)-2-phenylpyridine?

The canonical SMILES for 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2,3-dihydro-1H-inden-5-yl)-2-phenylpyridine is [2H]C([2H])(c1cc(CC(C)(C)c2ccc(-c3ccccc3)nc2)cc(CC(C)(C)c2ccc(-c3ccccc3)nc2)c1)C([2H])([2H])c1cnc(-c2ccccc2)cc1-c1ccc2c(c1)CCC2.

What is the InChIKey of 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2,3-dihydro-1H-inden-5-yl)-2-phenylpyridine?

The InChIKey is ARKMRDNHDCWCLR-VBUDNUALSA-N. The full InChI is InChI=1S/C58H55N3/c1-57(2,51-27-29-54(60-39-51)45-15-8-5-9-16-45)36-42-31-41(32-43(33-42)37-58(3,4)52-28-30-55(61-40-52)46-17-10-6-11-18-46)23-24-50-38-59-56(47-19-12-7-13-20-47)35-53(50)49-26-25-44-21-14-22-48(44)34-49/h5-13,15-20,25-35,38-40H,14,21-24,36-37H2,1-4H3/i23D2,24D2.

What are the key properties of 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2,3-dihydro-1H-inden-5-yl)-2-phenylpyridine?

5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2,3-dihydro-1H-inden-5-yl)-2-phenylpyridine has a molecular weight of 798.12 g/mol, XLogP of 13.85, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2,3-dihydro-1H-inden-5-yl)-2-phenylpyridine is sourced from PubChem (CID 171405020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).